3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

C12H8ClF6NO — CID 75982125

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(C=Cc1cc(C(F)(F)F)ccc1Cl)NCC(F)(F)F
InChIInChI=1S/C12H8ClF6NO/c13-9-3-2-8(12(17,18)19)5-7(9)1-4-10(21)20-6-11(14,15)16/h1-5H,6H2,(H,20,21)
InChIKeyNCYXUYQQTYWXQK-UHFFFAOYSA-N
MW331.64 g/mol
LogP4.05
Rot. Bonds3

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 75982125) has the molecular formula C12H8ClF6NO and a molecular weight of 331.64 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID75982125
Molecular FormulaC12H8ClF6NO
Molecular Weight331.64 g/mol
Exact Mass331.02
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(C=Cc1cc(C(F)(F)F)ccc1Cl)NCC(F)(F)F
InChIInChI=1S/C12H8ClF6NO/c13-9-3-2-8(12(17,18)19)5-7(9)1-4-10(21)20-6-11(14,15)16/h1-5H,6H2,(H,20,21)
InChIKeyNCYXUYQQTYWXQK-UHFFFAOYSA-N
XLogP4.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate
CID 76857262
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 55676176
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959642
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 75881381
4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46541711
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
CID 55798750
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide
CID 18809046
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
CID 86881651
3-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603527
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 18809032
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide
CID 75362300
N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55902946

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 75982125) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is O=C(C=Cc1cc(C(F)(F)F)ccc1Cl)NCC(F)(F)F.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is NCYXUYQQTYWXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF6NO/c13-9-3-2-8(12(17,18)19)5-7(9)1-4-10(21)20-6-11(14,15)16/h1-5H,6H2,(H,20,21).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 331.64 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 75982125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).