2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid

C14H14ClF2NO3 — CID 78979755

IUPAC2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cc(F)c(F)cc2Cl)CC1
InChIInChI=1S/C14H14ClF2NO3/c15-10-7-12(17)11(16)6-9(10)14(21)18-3-1-8(2-4-18)5-13(19)20/h6-8H,1-5H2,(H,19,20)
InChIKeyDYJDCKLSZAQZCE-UHFFFAOYSA-N
MW317.72 g/mol
LogP2.95
Rot. Bonds3

About 2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid

2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid (PubChem CID 78979755) has the molecular formula C14H14ClF2NO3 and a molecular weight of 317.72 g/mol. Its IUPAC name is 2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid
PubChem CID78979755
Molecular FormulaC14H14ClF2NO3
Molecular Weight317.72 g/mol
Exact Mass317.06
IUPAC Name2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cc(F)c(F)cc2Cl)CC1
InChIInChI=1S/C14H14ClF2NO3/c15-10-7-12(17)11(16)6-9(10)14(21)18-3-1-8(2-4-18)5-13(19)20/h6-8H,1-5H2,(H,19,20)
InChIKeyDYJDCKLSZAQZCE-UHFFFAOYSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]acetic acid
CID 78980399
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
[(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
CID 125173276
(2,4-dichloro-5-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371519
2-[1-(4-fluoro-2-hydroxybenzoyl)piperidin-4-yl]acetic acid
CID 107013711
2-[1-(2-amino-5-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 79614807
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 103628835
2-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 113227915
2-[1-(2-bromo-6-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 115909676
(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119380155
2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid
CID 124572832
2-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]acetic acid
CID 82875827

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid (CID 78979755) is 2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)c2cc(F)c(F)cc2Cl)CC1.
What is the InChIKey of 2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is DYJDCKLSZAQZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO3/c15-10-7-12(17)11(16)6-9(10)14(21)18-3-1-8(2-4-18)5-13(19)20/h6-8H,1-5H2,(H,19,20).
What are the key properties of 2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid?
2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 317.72 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 78979755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).