(4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C12H11ClF3NO — CID 124634477

IUPAC(4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](c2ccc(CCl)c(C(F)(F)F)c2)CN1
InChIInChI=1S/C12H11ClF3NO/c13-5-8-2-1-7(3-10(8)12(14,15)16)9-4-11(18)17-6-9/h1-3,9H,4-6H2,(H,17,18)/t9-/m1/s1
InChIKeyGPDAKEHEKWRDTF-SECBINFHSA-N
MW277.67 g/mol
LogP3.05
Rot. Bonds2

About (4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one

(4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 124634477) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is (4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID124634477
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name(4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](c2ccc(CCl)c(C(F)(F)F)c2)CN1
InChIInChI=1S/C12H11ClF3NO/c13-5-8-2-1-7(3-10(8)12(14,15)16)9-4-11(18)17-6-9/h1-3,9H,4-6H2,(H,17,18)/t9-/m1/s1
InChIKeyGPDAKEHEKWRDTF-SECBINFHSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 124634597
(4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 71742226
(4S)-4-(4-amino-3-ethylphenyl)pyrrolidin-2-one
CID 124634560
(4S)-4-[4-amino-3-(trifluoromethyl)phenyl]piperidin-2-one
CID 124634583
(4R)-4-[4-amino-3-(trifluoromethyl)phenyl]piperidin-2-one
CID 124634582
4-(4-cyclopropylphenyl)pyrrolidin-2-one
CID 79978170
4-(4-amino-3-fluorophenyl)pyrrolidin-2-one
CID 53417800
(4S)-4-(4-chloro-3-methylphenyl)pyrrolidin-2-one
CID 124634608
4-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 53417785
N-[2-chloro-5-(5-oxopyrrolidin-3-yl)phenyl]-2,2,2-trifluoroacetamide
CID 91458106
4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one
CID 23345044
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 1249169

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 124634477) is (4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1C[C@@H](c2ccc(CCl)c(C(F)(F)F)c2)CN1.
What is the InChIKey of (4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is GPDAKEHEKWRDTF-SECBINFHSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c13-5-8-2-1-7(3-10(8)12(14,15)16)9-4-11(18)17-6-9/h1-3,9H,4-6H2,(H,17,18)/t9-/m1/s1.
What are the key properties of (4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 277.67 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 124634477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).