2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid

C13H19F4NO2 — CID 178021098

IUPAC2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC(F)(F)CCC1N1CCCC(F)(F)CC1
InChIInChI=1S/C13H19F4NO2/c14-12(15)3-1-6-18(7-5-12)10-2-4-13(16,17)8-9(10)11(19)20/h9-10H,1-8H2,(H,19,20)
InChIKeyMJMCZGLZLQWOQR-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.00
Rot. Bonds2

About 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid

2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid (PubChem CID 178021098) has the molecular formula C13H19F4NO2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid
PubChem CID178021098
Molecular FormulaC13H19F4NO2
Molecular Weight297.29 g/mol
Exact Mass297.14
IUPAC Name2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC(F)(F)CCC1N1CCCC(F)(F)CC1
InChIInChI=1S/C13H19F4NO2/c14-12(15)3-1-6-18(7-5-12)10-2-4-13(16,17)8-9(10)11(19)20/h9-10H,1-8H2,(H,19,20)
InChIKeyMJMCZGLZLQWOQR-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[Bis(trifluoromethyl)amino]-6-cyclohexylhexanoic acid
CID 59927998
Methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate
CID 178021382
[(1R,2R)-2-carboxycyclohexyl]-trimethylazanium
CID 44382201
2-[Methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
CID 55145942
4-Methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid
CID 55146720
4-Ethyl-2-[ethyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid
CID 55146895
2-[Propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid
CID 55146901
1-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 62271025
2-[Propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
CID 63066945
4-Ethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid
CID 63066946
2-[Methyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid
CID 63067099
2-[Propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid
CID 63067117

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid (CID 178021098) is 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid is O=C(O)C1CC(F)(F)CCC1N1CCCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid?
The InChIKey is MJMCZGLZLQWOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F4NO2/c14-12(15)3-1-6-18(7-5-12)10-2-4-13(16,17)8-9(10)11(19)20/h9-10H,1-8H2,(H,19,20).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid?
2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid has a molecular weight of 297.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 178021098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).