2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide

C13H15ClFNO3 — CID 97039843

IUPAC2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide
SMILESO=C(N[C@H]1C[C@H](CO)[C@H](O)C1)c1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFNO3/c14-9-2-1-3-10(15)12(9)13(19)16-8-4-7(6-17)11(18)5-8/h1-3,7-8,11,17-18H,4-6H2,(H,16,19)/t7-,8+,11-/m1/s1
InChIKeyUNLSPOUNKNVPHQ-VHSKPIJISA-N
MW287.72 g/mol
LogP1.34
Rot. Bonds3

About 2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide

2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide (PubChem CID 97039843) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide
PubChem CID97039843
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide
SMILESO=C(N[C@H]1C[C@H](CO)[C@H](O)C1)c1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFNO3/c14-9-2-1-3-10(15)12(9)13(19)16-8-4-7(6-17)11(18)5-8/h1-3,7-8,11,17-18H,4-6H2,(H,16,19)/t7-,8+,11-/m1/s1
InChIKeyUNLSPOUNKNVPHQ-VHSKPIJISA-N
XLogP1.34
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 106364539
N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-chloro-6-fluorobenzamide;hydrochloride
CID 170430073
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-chloro-6-fluorobenzamide
CID 61231775
4-chloro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide
CID 97039827
2-chloro-6-fluoro-N-(oxan-4-yl)benzamide
CID 110726834
2-chloro-N-[2-(cyclopropylamino)ethyl]-6-fluorobenzamide
CID 62664556
2-chloro-6-fluoro-N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
CID 110736524
2-chloro-6-fluoro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119503921
2-chloro-N-[(4-chlorocyclohexyl)methyl]-6-fluorobenzamide
CID 114147976
2-chloro-N-[(3-chlorocyclopentyl)methyl]-6-fluorobenzamide
CID 114147100
2-chloro-N-[1-(4-chlorobutanoyl)piperidin-4-yl]-6-fluorobenzamide
CID 108563078
N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-chloro-6-fluorobenzamide
CID 95324569

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide (CID 97039843) is 2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide is O=C(N[C@H]1C[C@H](CO)[C@H](O)C1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide?
The InChIKey is UNLSPOUNKNVPHQ-VHSKPIJISA-N. The full InChI is InChI=1S/C13H15ClFNO3/c14-9-2-1-3-10(15)12(9)13(19)16-8-4-7(6-17)11(18)5-8/h1-3,7-8,11,17-18H,4-6H2,(H,16,19)/t7-,8+,11-/m1/s1.
What are the key properties of 2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide?
2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide has a molecular weight of 287.72 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide is sourced from PubChem (CID 97039843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).