2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide

C12H12F4N2O — CID 62729167

IUPAC2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(Nc1ccc(N2CCCC2)c(F)c1)C(F)(F)F
InChIInChI=1S/C12H12F4N2O/c13-9-7-8(17-11(19)12(14,15)16)3-4-10(9)18-5-1-2-6-18/h3-4,7H,1-2,5-6H2,(H,17,19)
InChIKeyCRXDKERAOSMGRI-UHFFFAOYSA-N
MW276.23 g/mol
LogP2.93
Rot. Bonds2

About 2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide

2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 62729167) has the molecular formula C12H12F4N2O and a molecular weight of 276.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID62729167
Molecular FormulaC12H12F4N2O
Molecular Weight276.23 g/mol
Exact Mass276.09
IUPAC Name2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(Nc1ccc(N2CCCC2)c(F)c1)C(F)(F)F
InChIInChI=1S/C12H12F4N2O/c13-9-7-8(17-11(19)12(14,15)16)3-4-10(9)18-5-1-2-6-18/h3-4,7H,1-2,5-6H2,(H,17,19)
InChIKeyCRXDKERAOSMGRI-UHFFFAOYSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677060
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methylpentanamide
CID 60928269
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
N-(3-fluoro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 139018785
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
CID 79024792
1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
CID 47264836
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334956
2,4-dichloro-5-fluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)benzamide
CID 52701753

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide (CID 62729167) is 2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide is O=C(Nc1ccc(N2CCCC2)c(F)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is CRXDKERAOSMGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O/c13-9-7-8(17-11(19)12(14,15)16)3-4-10(9)18-5-1-2-6-18/h3-4,7H,1-2,5-6H2,(H,17,19).
What are the key properties of 2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide?
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 276.23 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 62729167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).