(E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one

C13H15ClFNO — CID 9003905

IUPAC(E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H15ClFNO/c1-13(2,3)12(17)6-7-16-9-4-5-10(14)11(15)8-9/h4-8,16H,1-3H3/b7-6+
InChIKeySLZXUZKNARQRCY-VOTSOKGWSA-N
MW255.72 g/mol
LogP4.02
Rot. Bonds3

About (E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one

(E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one (PubChem CID 9003905) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one
PubChem CID9003905
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name(E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H15ClFNO/c1-13(2,3)12(17)6-7-16-9-4-5-10(14)11(15)8-9/h4-8,16H,1-3H3/b7-6+
InChIKeySLZXUZKNARQRCY-VOTSOKGWSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-fluorophenyl)acetamide
CID 60776248
3-(4-chloro-3-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644162
2-amino-N-(4-chloro-3-fluorophenyl)-2-phenylpropanamide
CID 62487359
(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide
CID 61178407
2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid
CID 114997572
methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
CID 22934794
(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858517
tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate
CID 64687546
3-[(4-chloro-3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700872
2-(4-chloro-3-fluoroanilino)-N-(4-methylphenyl)acetamide
CID 60536545
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
N'-(4-chloro-3-fluorophenyl)oxamide
CID 70886699

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one (CID 9003905) is (E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one is CC(C)(C)C(=O)/C=C/Nc1ccc(Cl)c(F)c1.
What is the InChIKey of (E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one?
The InChIKey is SLZXUZKNARQRCY-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-13(2,3)12(17)6-7-16-9-4-5-10(14)11(15)8-9/h4-8,16H,1-3H3/b7-6+.
What are the key properties of (E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one?
(E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one has a molecular weight of 255.72 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3-fluoroanilino)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 9003905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).