3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide

C16H12Cl2FNO — CID 887747

IUPAC3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NCc1ccc(F)cc1
InChIInChI=1S/C16H12Cl2FNO/c17-13-5-3-12(15(18)9-13)4-8-16(21)20-10-11-1-6-14(19)7-2-11/h1-9H,10H2,(H,20,21)
InChIKeyOTBWXMIJRQDLDB-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.46
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide

3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide (PubChem CID 887747) has the molecular formula C16H12Cl2FNO and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
PubChem CID887747
Molecular FormulaC16H12Cl2FNO
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NCc1ccc(F)cc1
InChIInChI=1S/C16H12Cl2FNO/c17-13-5-3-12(15(18)9-13)4-8-16(21)20-10-11-1-6-14(19)7-2-11/h1-9H,10H2,(H,20,21)
InChIKeyOTBWXMIJRQDLDB-UHFFFAOYSA-N
XLogP4.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.46
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-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 54896919
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
3-(2,4-dichlorophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 77075438
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 5049384
(E)-3-(2,4-dichlorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 2541559
(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 51604937
(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 82335727
(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide
CID 6184980
N-[2-(3-chlorophenyl)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5056399
2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387467

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide (CID 887747) is 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1Cl)NCc1ccc(F)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide?
The InChIKey is OTBWXMIJRQDLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FNO/c17-13-5-3-12(15(18)9-13)4-8-16(21)20-10-11-1-6-14(19)7-2-11/h1-9H,10H2,(H,20,21).
What are the key properties of 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide?
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide has a molecular weight of 324.18 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 887747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).