(Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one

C21H22F3NO — CID 134192725

IUPAC(Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
SMILESCCN(/C=C(\C(=O)C(F)(F)F)c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H22F3NO/c1-4-25(18-12-10-16(11-13-18)15(2)3)14-19(20(26)21(22,23)24)17-8-6-5-7-9-17/h5-15H,4H2,1-3H3/b19-14-
InChIKeyFFCMQULAZIWHKA-RGEXLXHISA-N
MW361.41 g/mol
LogP5.81
Rot. Bonds6

About (Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one

(Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one (PubChem CID 134192725) has the molecular formula C21H22F3NO and a molecular weight of 361.41 g/mol. Its IUPAC name is (Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
PubChem CID134192725
Molecular FormulaC21H22F3NO
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name(Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
SMILESCCN(/C=C(\C(=O)C(F)(F)F)c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H22F3NO/c1-4-25(18-12-10-16(11-13-18)15(2)3)14-19(20(26)21(22,23)24)17-8-6-5-7-9-17/h5-15H,4H2,1-3H3/b19-14-
InChIKeyFFCMQULAZIWHKA-RGEXLXHISA-N
XLogP5.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.41
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(N-ethyl-4-methoxyanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293885
(1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane
CID 145337069
(Z)-4-[ethyl-[4-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293830
(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 132542566
(3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one
CID 129293863
(E)-4-(N-ethylanilino)-N,N-dimethyl-2-oxo-3-phenylbut-3-enamide
CID 129293986
(Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 134192750
4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
CID 139957756
3-(N-formyl-4-propan-2-ylanilino)propanoic acid
CID 20848643
(Z)-4-(N-ethyl-2-methylanilino)-3-phenylbut-3-en-2-one
CID 134192833
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
N-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 78858694

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The IUPAC name of (Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one (CID 134192725) is (Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one is CCN(/C=C(\C(=O)C(F)(F)F)c1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of (Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The InChIKey is FFCMQULAZIWHKA-RGEXLXHISA-N. The full InChI is InChI=1S/C21H22F3NO/c1-4-25(18-12-10-16(11-13-18)15(2)3)14-19(20(26)21(22,23)24)17-8-6-5-7-9-17/h5-15H,4H2,1-3H3/b19-14-.
What are the key properties of (Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
(Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one has a molecular weight of 361.41 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one is sourced from PubChem (CID 134192725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).