1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C27H35F7N2O2 — CID 143439120

IUPAC1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC.CC(=O)N(C)C.Fc1ccc(C2CCCCC2)cc1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15F.C9H5F6NO.C4H9NO.C2H6/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-4(6)5(2)3;1-2/h6-10H,1-5H2;1-3H,4H2;1-3H3;1-2H3
InChIKeyLSWFTUWQEZKJFD-UHFFFAOYSA-N
MW552.58 g/mol
LogP8.98
Rot. Bonds3

About 1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143439120) has the molecular formula C27H35F7N2O2 and a molecular weight of 552.58 g/mol. Its IUPAC name is 1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143439120
Molecular FormulaC27H35F7N2O2
Molecular Weight552.58 g/mol
Exact Mass552.26
IUPAC Name1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC.CC(=O)N(C)C.Fc1ccc(C2CCCCC2)cc1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15F.C9H5F6NO.C4H9NO.C2H6/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-4(6)5(2)3;1-2/h6-10H,1-5H2;1-3H,4H2;1-3H3;1-2H3
InChIKeyLSWFTUWQEZKJFD-UHFFFAOYSA-N
XLogP8.98
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 145486468
(E)-5-[[(1S,3R)-3-(4-fluorophenyl)cyclohexyl]methyl-methylamino]hept-4-en-3-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143085506
3-amino-5-[2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143595842
5-[2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439130
5-[2-(4-fluorophenyl)cyclopentyl]-1-methylpyrrolidin-2-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439104
3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245895
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]butanamide;cyclopropane
CID 142976866
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
1-(4-cyclohexyl-N-methylanilino)propan-2-one
CID 115234545
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-N-methylpiperidine-4-carboxamide
CID 57398783
1-[[(1S,2R)-2-(4-fluorophenyl)cyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 143439161
3-(4-cyclohexylphenyl)-3-methylbutan-2-one
CID 82294466

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143439120) is 1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is CC.CC(=O)N(C)C.Fc1ccc(C2CCCCC2)cc1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is LSWFTUWQEZKJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F.C9H5F6NO.C4H9NO.C2H6/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;1-4(6)5(2)3;1-2/h6-10H,1-5H2;1-3H,4H2;1-3H3;1-2H3.
What are the key properties of 1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 552.58 g/mol, XLogP of 8.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143439120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).