2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid

C16H17F4NO3 — CID 120949981

IUPAC2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H17F4NO3/c17-13-8-11(7-12(9-13)16(18,19)20)15(24)21-4-1-2-10(3-5-21)6-14(22)23/h7-10H,1-6H2,(H,22,23)
InChIKeyNCMBHWZEUNRNDY-UHFFFAOYSA-N
MW347.31 g/mol
LogP3.56
Rot. Bonds3

About 2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid

2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid (PubChem CID 120949981) has the molecular formula C16H17F4NO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is 2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid
PubChem CID120949981
Molecular FormulaC16H17F4NO3
Molecular Weight347.31 g/mol
Exact Mass347.11
IUPAC Name2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H17F4NO3/c17-13-8-11(7-12(9-13)16(18,19)20)15(24)21-4-1-2-10(3-5-21)6-14(22)23/h7-10H,1-6H2,(H,22,23)
InChIKeyNCMBHWZEUNRNDY-UHFFFAOYSA-N
XLogP3.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-aminopiperidin-1-yl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 119377027
1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 119159271
[(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119934620
2-amino-1-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 68777546
2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid
CID 120950031
[3,5-bis(trifluoromethyl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396545
icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91744892
octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731428
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55666094
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 120655536
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid
CID 120950036

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid (CID 120949981) is 2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid is O=C(O)CC1CCCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid?
The InChIKey is NCMBHWZEUNRNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4NO3/c17-13-8-11(7-12(9-13)16(18,19)20)15(24)21-4-1-2-10(3-5-21)6-14(22)23/h7-10H,1-6H2,(H,22,23).
What are the key properties of 2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid?
2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid has a molecular weight of 347.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid is sourced from PubChem (CID 120949981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).