3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide

C10H7BrF3NO — CID 169482776

IUPAC3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H7BrF3NO/c11-7-3-1-6(2-4-9(15)16)8(5-7)10(12,13)14/h1-5H,(H2,15,16)
InChIKeyTYOKUQCATSUOBW-UHFFFAOYSA-N
MW294.07 g/mol
LogP2.97
Rot. Bonds2

About 3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide

3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 169482776) has the molecular formula C10H7BrF3NO and a molecular weight of 294.07 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID169482776
Molecular FormulaC10H7BrF3NO
Molecular Weight294.07 g/mol
Exact Mass292.97
IUPAC Name3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H7BrF3NO/c11-7-3-1-6(2-4-9(15)16)8(5-7)10(12,13)14/h1-5H,(H2,15,16)
InChIKeyTYOKUQCATSUOBW-UHFFFAOYSA-N
XLogP2.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.07
LogP ≤ 52.97
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

(E)-3-(2-amino-5-bromophenyl)prop-2-enamide
CID 129410638
(NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 73053788
3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482321
3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482778
3-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]azetidine
CID 163262884
2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 86649634
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
(E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118999666
(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one
CID 177494355
3-[2-amino-6-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482319
(E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 134717207
(E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enamide
CID 131238888

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide (CID 169482776) is 3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide is NC(=O)C=Cc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is TYOKUQCATSUOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO/c11-7-3-1-6(2-4-9(15)16)8(5-7)10(12,13)14/h1-5H,(H2,15,16).
What are the key properties of 3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide?
3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 294.07 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 169482776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).