3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide

C14H15ClF3NO2 — CID 111429005

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide
SMILESCC(O)CCNC(=O)C=Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H15ClF3NO2/c1-9(20)6-7-19-13(21)5-3-10-2-4-12(15)11(8-10)14(16,17)18/h2-5,8-9,20H,6-7H2,1H3,(H,19,21)
InChIKeyMHADGLLYRKGUFT-UHFFFAOYSA-N
MW321.73 g/mol
LogP3.26
Rot. Bonds5

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide (PubChem CID 111429005) has the molecular formula C14H15ClF3NO2 and a molecular weight of 321.73 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide
PubChem CID111429005
Molecular FormulaC14H15ClF3NO2
Molecular Weight321.73 g/mol
Exact Mass321.07
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide
SMILESCC(O)CCNC(=O)C=Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H15ClF3NO2/c1-9(20)6-7-19-13(21)5-3-10-2-4-12(15)11(8-10)14(16,17)18/h2-5,8-9,20H,6-7H2,1H3,(H,19,21)
InChIKeyMHADGLLYRKGUFT-UHFFFAOYSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.26
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-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783054
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide
CID 134016798
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methoxybutan-2-yl)prop-2-enamide
CID 60618990
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 46673519
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide
CID 78905953
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide
CID 123973637
3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037719

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide (CID 111429005) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide is CC(O)CCNC(=O)C=Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide?
The InChIKey is MHADGLLYRKGUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO2/c1-9(20)6-7-19-13(21)5-3-10-2-4-12(15)11(8-10)14(16,17)18/h2-5,8-9,20H,6-7H2,1H3,(H,19,21).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide has a molecular weight of 321.73 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide is sourced from PubChem (CID 111429005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).