N-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide

C12H7ClF7NO — CID 71672811

IUPACN-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide
SMILESC=CC(C(=O)Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7ClF7NO/c1-2-10(11(15,16)17,12(18,19)20)9(22)21-6-3-4-8(14)7(13)5-6/h2-5H,1H2,(H,21,22)
InChIKeyLOVJPCYQWMNKLM-UHFFFAOYSA-N
MW349.63 g/mol
LogP4.71
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide

N-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide (PubChem CID 71672811) has the molecular formula C12H7ClF7NO and a molecular weight of 349.63 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide
PubChem CID71672811
Molecular FormulaC12H7ClF7NO
Molecular Weight349.63 g/mol
Exact Mass349.01
IUPAC NameN-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide
SMILESC=CC(C(=O)Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7ClF7NO/c1-2-10(11(15,16)17,12(18,19)20)9(22)21-6-3-4-8(14)7(13)5-6/h2-5H,1H2,(H,21,22)
InChIKeyLOVJPCYQWMNKLM-UHFFFAOYSA-N
XLogP4.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 113250773
N-(3-chloro-4-fluorophenyl)-2,3,3,3-tetrafluoro-2-methoxypropanamide
CID 2902173
N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide
CID 3393731
N'-(3-chloro-4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108530569
4-amino-N-(3-chloro-4-fluorophenyl)butanamide
CID 22692197
4-chloro-N-(3-chloro-4-fluorophenyl)butanamide
CID 3442191
N-(3-chloro-4-fluorophenyl)-2-methyl-2-phenylpropanamide
CID 9096519
N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)benzamide
CID 2083480
N-(3,4-dichlorophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 14274634
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 710279
2-(2-amino-2-sulfanylideneethyl)sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 82182310

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide (CID 71672811) is N-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide is C=CC(C(=O)Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide?
The InChIKey is LOVJPCYQWMNKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF7NO/c1-2-10(11(15,16)17,12(18,19)20)9(22)21-6-3-4-8(14)7(13)5-6/h2-5H,1H2,(H,21,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide?
N-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide has a molecular weight of 349.63 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2,2-bis(trifluoromethyl)but-3-enamide is sourced from PubChem (CID 71672811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).