2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one

C17H23ClFNO — CID 58458257

IUPAC2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(CN1CC[C@H](F)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClFNO/c1-17(2,3)16(21)15(11-20-9-8-14(19)10-20)12-4-6-13(18)7-5-12/h4-7,14-15H,8-11H2,1-3H3/t14-,15?/m0/s1
InChIKeyCGUGZXRVZKJFNP-MLCCFXAWSA-N
MW311.83 g/mol
LogP4.08
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one

2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one (PubChem CID 58458257) has the molecular formula C17H23ClFNO and a molecular weight of 311.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one
PubChem CID58458257
Molecular FormulaC17H23ClFNO
Molecular Weight311.83 g/mol
Exact Mass311.15
IUPAC Name2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(CN1CC[C@H](F)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClFNO/c1-17(2,3)16(21)15(11-20-9-8-14(19)10-20)12-4-6-13(18)7-5-12/h4-7,14-15H,8-11H2,1-3H3/t14-,15?/m0/s1
InChIKeyCGUGZXRVZKJFNP-MLCCFXAWSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Spiro-carboxamide scaffold, 6
CID 44143292
Spiro-carboxamide scaffold, 9
CID 44143295
[4-(2-chloro-6-fluorophenyl)-1-methyltetrahydro-1H-pyrrol-3-yl](4-fluorophenyl)methanone
CID 4327005
1-{[1-(4-Chlorophenyl)cyclopropyl]carbonyl}-3-(2-methylphenyl)pyrrolidine
CID 11609792
[1-(4-Chlorophenyl)cyclopropyl]-(3-phenylpyrrolidin-1-yl)methanone
CID 11659861
[1-(4-chlorophenyl)cyclopropyl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 66661845
(4-Chloro-phenyl)-((3S,4R)-1-methyl-4-phenyl-pyrrolidin-3-yl)-methanone
CID 1477310
[4-(4-chlorophenyl)-1-methyltetrahydro-1H-pyrrol-3-yl][3-(trifluoromethyl)phenyl]methanone
CID 3816728
4-[3-(4-Chlorophenyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11325428
(2-Chloro-phenyl)-[(3S,4R)-4-(4-chloro-phenyl)-1-methyl-pyrrolidin-3-yl]-methanone
CID 44268832
[1-(4-chlorophenyl)cyclopropyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
CID 168291891
(4-chlorophenyl)[4-(2-fluorophenyl)-1-methyltetrahydro-1H-pyrrol-3-yl]methanone
CID 3701028

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one (CID 58458257) is 2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C(CN1CC[C@H](F)C1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one?
The InChIKey is CGUGZXRVZKJFNP-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H23ClFNO/c1-17(2,3)16(21)15(11-20-9-8-14(19)10-20)12-4-6-13(18)7-5-12/h4-7,14-15H,8-11H2,1-3H3/t14-,15?/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one?
2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one has a molecular weight of 311.83 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 58458257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).