4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone

C81H100BrF12N3O6 — CID 172954853

IUPAC4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone
SMILESCC(C)=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CO.CCc1cc(C(C)=O)ccc1CO.FC(F)(F)c1cc(CBr)ccc1C1CCCCC1.NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H30F3NO2.C17H22F3NO.C14H16BrF3.C14H18F3NO.C11H14O2/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28;1-12(2)21-22-11-13-8-9-15(14-6-4-3-5-7-14)16(10-13)17(18,19)20;15-9-10-6-7-12(11-4-2-1-3-5-11)13(8-10)14(16,17)18;15-14(16,17)13-8-10(9-19-18)6-7-12(13)11-4-2-1-3-5-11;1-3-9-6-10(8(2)13)4-5-11(9)7-12/h9-14,20,30H,3-8,15-16H2,1-2H3;8-10,14H,3-7,11H2,1-2H3;6-8,11H,1-5,9H2;6-8,11H,1-5,9,18H2;4-6,12H,3,7H2,1-2H3/b29-17+;;;;
InChIKeyMIOBCZJMHBHDPJ-WNROYTSKSA-N
MW1519.59 g/mol
LogP24.15
Rot. Bonds19

About 4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone

4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone (PubChem CID 172954853) has the molecular formula C81H100BrF12N3O6 and a molecular weight of 1519.59 g/mol. Its IUPAC name is 4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone
PubChem CID172954853
Molecular FormulaC81H100BrF12N3O6
Molecular Weight1519.59 g/mol
Exact Mass1517.66
IUPAC Name4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone
SMILESCC(C)=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CO.CCc1cc(C(C)=O)ccc1CO.FC(F)(F)c1cc(CBr)ccc1C1CCCCC1.NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H30F3NO2.C17H22F3NO.C14H16BrF3.C14H18F3NO.C11H14O2/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28;1-12(2)21-22-11-13-8-9-15(14-6-4-3-5-7-14)16(10-13)17(18,19)20;15-9-10-6-7-12(11-4-2-1-3-5-11)13(8-10)14(16,17)18;15-14(16,17)13-8-10(9-19-18)6-7-12(13)11-4-2-1-3-5-11;1-3-9-6-10(8(2)13)4-5-11(9)7-12/h9-14,20,30H,3-8,15-16H2,1-2H3;8-10,14H,3-7,11H2,1-2H3;6-8,11H,1-5,9H2;6-8,11H,1-5,9,18H2;4-6,12H,3,7H2,1-2H3/b29-17+;;;;
InChIKeyMIOBCZJMHBHDPJ-WNROYTSKSA-N
XLogP24.15
TPSA135.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001519.59
LogP ≤ 524.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone?
The IUPAC name of 4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone (CID 172954853) is 4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone.
What is the SMILES notation for 4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone?
The canonical SMILES for 4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone is CC(C)=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CO.CCc1cc(C(C)=O)ccc1CO.FC(F)(F)c1cc(CBr)ccc1C1CCCCC1.NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone?
The InChIKey is MIOBCZJMHBHDPJ-WNROYTSKSA-N. The full InChI is InChI=1S/C25H30F3NO2.C17H22F3NO.C14H16BrF3.C14H18F3NO.C11H14O2/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28;1-12(2)21-22-11-13-8-9-15(14-6-4-3-5-7-14)16(10-13)17(18,19)20;15-9-10-6-7-12(11-4-2-1-3-5-11)13(8-10)14(16,17)18;15-14(16,17)13-8-10(9-19-18)6-7-12(13)11-4-2-1-3-5-11;1-3-9-6-10(8(2)13)4-5-11(9)7-12/h9-14,20,30H,3-8,15-16H2,1-2H3;8-10,14H,3-7,11H2,1-2H3;6-8,11H,1-5,9H2;6-8,11H,1-5,9,18H2;4-6,12H,3,7H2,1-2H3/b29-17+;;;;.
What are the key properties of 4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone?
4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone has a molecular weight of 1519.59 g/mol, XLogP of 24.15, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone is sourced from PubChem (CID 172954853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).