3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide

C19H19ClFNO — CID 3425508

IUPAC3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(C=CC(=O)Nc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C19H19ClFNO/c1-19(2,3)14-7-4-13(5-8-14)6-11-18(23)22-17-10-9-15(20)12-16(17)21/h4-12H,1-3H3,(H,22,23)
InChIKeyMQUQUPLAIUEPTH-UHFFFAOYSA-N
MW331.82 g/mol
LogP5.43
Rot. Bonds3

About 3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide

3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide (PubChem CID 3425508) has the molecular formula C19H19ClFNO and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
PubChem CID3425508
Molecular FormulaC19H19ClFNO
Molecular Weight331.82 g/mol
Exact Mass331.11
IUPAC Name3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(C=CC(=O)Nc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C19H19ClFNO/c1-19(2,3)14-7-4-13(5-8-14)6-11-18(23)22-17-10-9-15(20)12-16(17)21/h4-12H,1-3H3,(H,22,23)
InChIKeyMQUQUPLAIUEPTH-UHFFFAOYSA-N
XLogP5.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.82
LogP ≤ 55.43
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-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)prop-2-enamide
CID 2177723
3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide
CID 4161099
N-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 4181979
(E)-N-(4-chloro-2-fluorophenyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2477751
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
CID 9097467
(E)-N-(5-chloro-2-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 8763385
3-(4-tert-butylphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4157185
3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3744074
(E)-N-(2-bromo-5-chlorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 81271763
(E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide
CID 844305
(E)-3-(4-bromophenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 1290272

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide (CID 3425508) is 3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide is CC(C)(C)c1ccc(C=CC(=O)Nc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide?
The InChIKey is MQUQUPLAIUEPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO/c1-19(2,3)14-7-4-13(5-8-14)6-11-18(23)22-17-10-9-15(20)12-16(17)21/h4-12H,1-3H3,(H,22,23).
What are the key properties of 3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide?
3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide has a molecular weight of 331.82 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 3425508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).