2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid

C15H17F2NO3 — CID 120950031

IUPAC2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C15H17F2NO3/c16-11-4-1-5-12(17)14(11)15(21)18-7-2-3-10(6-8-18)9-13(19)20/h1,4-5,10H,2-3,6-9H2,(H,19,20)
InChIKeyFIUULENJWHKPID-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.68
Rot. Bonds3

About 2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid

2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid (PubChem CID 120950031) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid
PubChem CID120950031
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C15H17F2NO3/c16-11-4-1-5-12(17)14(11)15(21)18-7-2-3-10(6-8-18)9-13(19)20/h1,4-5,10H,2-3,6-9H2,(H,19,20)
InChIKeyFIUULENJWHKPID-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-bromo-6-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 115909676
2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid
CID 129488825
[(3R)-3-aminopiperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 102978457
2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid
CID 120949981
2-[1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]acetic acid
CID 119178221
(2,6-difluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 95550749
2-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 65060111
[(3R)-3-aminopyrrolidin-1-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 119409169
(2,6-difluorophenyl)-[4-(ethylamino)piperidin-1-yl]methanone
CID 54923672
2-[1-(2-fluoropyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 114037536
N-[[(3R)-1-(2,6-difluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95297629
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606347

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid (CID 120950031) is 2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid is O=C(O)CC1CCCN(C(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid?
The InChIKey is FIUULENJWHKPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c16-11-4-1-5-12(17)14(11)15(21)18-7-2-3-10(6-8-18)9-13(19)20/h1,4-5,10H,2-3,6-9H2,(H,19,20).
What are the key properties of 2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid?
2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid has a molecular weight of 297.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid is sourced from PubChem (CID 120950031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).