(E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide

C11H10F4N2O — CID 112746811

IUPAC(E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide
SMILESNC/C=C/C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F4N2O/c12-9-4-3-7(6-8(9)11(13,14)15)17-10(18)2-1-5-16/h1-4,6H,5,16H2,(H,17,18)/b2-1+
InChIKeyXMGSRQFVPQGFQB-OWOJBTEDSA-N
MW262.21 g/mol
LogP2.30
Rot. Bonds3

About (E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide

(E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 112746811) has the molecular formula C11H10F4N2O and a molecular weight of 262.21 g/mol. Its IUPAC name is (E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID112746811
Molecular FormulaC11H10F4N2O
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name(E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide
SMILESNC/C=C/C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F4N2O/c12-9-4-3-7(6-8(9)11(13,14)15)17-10(18)2-1-5-16/h1-4,6H,5,16H2,(H,17,18)/b2-1+
InChIKeyXMGSRQFVPQGFQB-OWOJBTEDSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid
CID 112746853
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
(E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid
CID 103243137
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
(2S)-2-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]butanamide
CID 79022999
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)urea
CID 60597825
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]acetamide
CID 61227663
2,5-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 28560319
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-isocyanatoacetamide
CID 139989673

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of (E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide (CID 112746811) is (E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide is NC/C=C/C(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is XMGSRQFVPQGFQB-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H10F4N2O/c12-9-4-3-7(6-8(9)11(13,14)15)17-10(18)2-1-5-16/h1-4,6H,5,16H2,(H,17,18)/b2-1+.
What are the key properties of (E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide?
(E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 262.21 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 112746811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).