[2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine

C23H26BrF3N2O — CID 141101156

IUPAC[2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine
SMILESCC(=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN)c(Br)c1
InChIInChI=1S/C23H26BrF3N2O/c1-15(18-8-9-19(13-28)22(24)12-18)29-30-14-16-7-10-20(17-5-3-2-4-6-17)21(11-16)23(25,26)27/h7-12,17H,2-6,13-14,28H2,1H3
InChIKeyUFLKRZUDKQKGPY-UHFFFAOYSA-N
MW483.37 g/mol
LogP6.92
Rot. Bonds6

About [2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine

[2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine (PubChem CID 141101156) has the molecular formula C23H26BrF3N2O and a molecular weight of 483.37 g/mol. Its IUPAC name is [2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine
PubChem CID141101156
Molecular FormulaC23H26BrF3N2O
Molecular Weight483.37 g/mol
Exact Mass482.12
IUPAC Name[2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine
SMILESCC(=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN)c(Br)c1
InChIInChI=1S/C23H26BrF3N2O/c1-15(18-8-9-19(13-28)22(24)12-18)29-30-14-16-7-10-20(17-5-3-2-4-6-17)21(11-16)23(25,26)27/h7-12,17H,2-6,13-14,28H2,1H3
InChIKeyUFLKRZUDKQKGPY-UHFFFAOYSA-N
XLogP6.92
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.37
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 44625752
3-[[2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 75057815
[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine
CID 140174617
(1S)-1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine
CID 140174621
[2-bromo-4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 140205179
N-[[2-bromo-4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]ethanamine
CID 140215338
[4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine
CID 141101161
[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methanamine
CID 141121609
2-[[2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 153864134
[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanamine
CID 160426048
Siponimod impurity 23
CID 176486676

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine?
The IUPAC name of [2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine (CID 141101156) is [2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine.
What is the SMILES notation for [2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine?
The canonical SMILES for [2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine is CC(=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN)c(Br)c1.
What is the InChIKey of [2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine?
The InChIKey is UFLKRZUDKQKGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrF3N2O/c1-15(18-8-9-19(13-28)22(24)12-18)29-30-14-16-7-10-20(17-5-3-2-4-6-17)21(11-16)23(25,26)27/h7-12,17H,2-6,13-14,28H2,1H3.
What are the key properties of [2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine?
[2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine has a molecular weight of 483.37 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine is sourced from PubChem (CID 141101156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).