[2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone

C20H21ClFNO2 — CID 25152884

IUPAC[2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
SMILESCOc1ccc(F)cc1-c1ccc(C(=O)N2CCCC2(C)C)c(Cl)c1
InChIInChI=1S/C20H21ClFNO2/c1-20(2)9-4-10-23(20)19(24)15-7-5-13(11-17(15)21)16-12-14(22)6-8-18(16)25-3/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyHHNWBXFNRMUSBW-UHFFFAOYSA-N
MW361.84 g/mol
LogP5.17
Rot. Bonds3

About [2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone

[2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone (PubChem CID 25152884) has the molecular formula C20H21ClFNO2 and a molecular weight of 361.84 g/mol. Its IUPAC name is [2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
PubChem CID25152884
Molecular FormulaC20H21ClFNO2
Molecular Weight361.84 g/mol
Exact Mass361.12
IUPAC Name[2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
SMILESCOc1ccc(F)cc1-c1ccc(C(=O)N2CCCC2(C)C)c(Cl)c1
InChIInChI=1S/C20H21ClFNO2/c1-20(2)9-4-10-23(20)19(24)15-7-5-13(11-17(15)21)16-12-14(22)6-8-18(16)25-3/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyHHNWBXFNRMUSBW-UHFFFAOYSA-N
XLogP5.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.84
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone (CID 25152884) is [2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone is COc1ccc(F)cc1-c1ccc(C(=O)N2CCCC2(C)C)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is HHNWBXFNRMUSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO2/c1-20(2)9-4-10-23(20)19(24)15-7-5-13(11-17(15)21)16-12-14(22)6-8-18(16)25-3/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of [2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone?
[2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 361.84 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(5-fluoro-2-methoxyphenyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 25152884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).