2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid

C15H24F3NO2 — CID 64757959

IUPAC2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1(N2CCCCCC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H24F3NO2/c16-15(17,18)12-5-7-14(8-6-12,11-13(20)21)19-9-3-1-2-4-10-19/h12H,1-11H2,(H,20,21)
InChIKeyPQYPNMMITGWVQA-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.83
Rot. Bonds3

About 2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid

2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid (PubChem CID 64757959) has the molecular formula C15H24F3NO2 and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid
PubChem CID64757959
Molecular FormulaC15H24F3NO2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Name2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1(N2CCCCCC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H24F3NO2/c16-15(17,18)12-5-7-14(8-6-12,11-13(20)21)19-9-3-1-2-4-10-19/h12H,1-11H2,(H,20,21)
InChIKeyPQYPNMMITGWVQA-UHFFFAOYSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid (CID 64757959) is 2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid is O=C(O)CC1(N2CCCCCC2)CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid?
The InChIKey is PQYPNMMITGWVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO2/c16-15(17,18)12-5-7-14(8-6-12,11-13(20)21)19-9-3-1-2-4-10-19/h12H,1-11H2,(H,20,21).
What are the key properties of 2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid?
2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid has a molecular weight of 307.36 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 64757959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).