(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide

C15H19ClFNO2 — CID 103824986

IUPAC(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
SMILESCC(C)(CCO)CNC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H19ClFNO2/c1-15(2,7-8-19)10-18-14(20)6-4-11-3-5-13(17)12(16)9-11/h3-6,9,19H,7-8,10H2,1-2H3,(H,18,20)/b6-4+
InChIKeyUUMGHIYPLZMCNQ-GQCTYLIASA-N
MW299.77 g/mol
LogP3.02
Rot. Bonds6

About (E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide

(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide (PubChem CID 103824986) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
PubChem CID103824986
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
SMILESCC(C)(CCO)CNC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H19ClFNO2/c1-15(2,7-8-19)10-18-14(20)6-4-11-3-5-13(17)12(16)9-11/h3-6,9,19H,7-8,10H2,1-2H3,(H,18,20)/b6-4+
InChIKeyUUMGHIYPLZMCNQ-GQCTYLIASA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.02
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

(E)-3-(2-chloro-6-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103825021
(E)-3-(2,6-dichlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103772867
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041563
5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
CID 104681799
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103772913
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-cyclopropylpropanoic acid
CID 43172498
3-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603527
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783054
(E)-3-(4-chlorophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103946118

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide (CID 103824986) is (E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide is CC(C)(CCO)CNC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide?
The InChIKey is UUMGHIYPLZMCNQ-GQCTYLIASA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-15(2,7-8-19)10-18-14(20)6-4-11-3-5-13(17)12(16)9-11/h3-6,9,19H,7-8,10H2,1-2H3,(H,18,20)/b6-4+.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide?
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide has a molecular weight of 299.77 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide is sourced from PubChem (CID 103824986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).