N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide

C12H9F6NO — CID 124565620

IUPACN-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C12H9F6NO/c1-2-9(20)19-10(12(16,17)18)7-4-3-5-8(6-7)11(13,14)15/h2-6,10H,1H2,(H,19,20)/t10-/m0/s1
InChIKeyZNFAHNCLAXCPDC-JTQLQIEISA-N
MW297.20 g/mol
LogP3.61
Rot. Bonds3

About N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide

N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (PubChem CID 124565620) has the molecular formula C12H9F6NO and a molecular weight of 297.20 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
PubChem CID124565620
Molecular FormulaC12H9F6NO
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC NameN-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C12H9F6NO/c1-2-9(20)19-10(12(16,17)18)7-4-3-5-8(6-7)11(13,14)15/h2-6,10H,1H2,(H,19,20)/t10-/m0/s1
InChIKeyZNFAHNCLAXCPDC-JTQLQIEISA-N
XLogP3.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 43699818
N-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 154867848
[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]hydrazine
CID 53402398
(E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 86653069
2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
CID 87305727
2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
CID 123524284
(2S)-2-amino-N-[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]propanamide
CID 119316444
2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 76714297
tert-butyl N-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate
CID 88946015
4-[(prop-2-enoylamino)methyl]-N-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 154858591
5-(aminomethyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide
CID 86653070
6-propan-2-yl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-2-carboxamide
CID 141437359

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (CID 124565620) is N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is C=CC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The InChIKey is ZNFAHNCLAXCPDC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H9F6NO/c1-2-9(20)19-10(12(16,17)18)7-4-3-5-8(6-7)11(13,14)15/h2-6,10H,1H2,(H,19,20)/t10-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide has a molecular weight of 297.20 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 124565620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).