1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

C14H22F3NO2 — CID 64756740

IUPAC1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(N2CCCCCC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO2/c15-14(16,17)11-5-7-13(8-6-11,12(19)20)18-9-3-1-2-4-10-18/h11H,1-10H2,(H,19,20)
InChIKeyMNQZURKCGWNARX-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.44
Rot. Bonds2

About 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 64756740) has the molecular formula C14H22F3NO2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID64756740
Molecular FormulaC14H22F3NO2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Name1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(N2CCCCCC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO2/c15-14(16,17)11-5-7-13(8-6-11,12(19)20)18-9-3-1-2-4-10-18/h11H,1-10H2,(H,19,20)
InChIKeyMNQZURKCGWNARX-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 64756740) is 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(N2CCCCCC2)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is MNQZURKCGWNARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO2/c15-14(16,17)11-5-7-13(8-6-11,12(19)20)18-9-3-1-2-4-10-18/h11H,1-10H2,(H,19,20).
What are the key properties of 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64756740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).