(4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

C12H13ClFNO2 — CID 113343512

IUPAC(4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H13ClFNO2/c1-12(17)4-5-15(7-12)11(16)8-2-3-9(13)10(14)6-8/h2-3,6,17H,4-5,7H2,1H3
InChIKeyRNLYEVKSNXPKJB-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.08
Rot. Bonds1

About (4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

(4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (PubChem CID 113343512) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
PubChem CID113343512
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name(4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H13ClFNO2/c1-12(17)4-5-15(7-12)11(16)8-2-3-9(13)10(14)6-8/h2-3,6,17H,4-5,7H2,1H3
InChIKeyRNLYEVKSNXPKJB-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dichlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707064
(3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103726936
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727239
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
(4-bromo-3-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103855287
[4-bromo-3-(trifluoromethyl)phenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103800392
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 103727414
(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355028
(3,5-dimethylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113249178
4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-1H-pyridin-2-one
CID 103766238
(2,5-dichlorophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113344075
(4-fluoro-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103820490

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (CID 113343512) is (4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is CC1(O)CCN(C(=O)c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of (4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The InChIKey is RNLYEVKSNXPKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-12(17)4-5-15(7-12)11(16)8-2-3-9(13)10(14)6-8/h2-3,6,17H,4-5,7H2,1H3.
What are the key properties of (4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
(4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone has a molecular weight of 257.69 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 113343512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).