N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide

C16H13ClFNO — CID 4810781

IUPACN-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc(F)c1)NCc1ccccc1Cl
InChIInChI=1S/C16H13ClFNO/c17-15-7-2-1-5-13(15)11-19-16(20)9-8-12-4-3-6-14(18)10-12/h1-10H,11H2,(H,19,20)
InChIKeyCLHKOYZCTKJCDX-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.81
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide

N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 4810781) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
PubChem CID4810781
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc(F)c1)NCc1ccccc1Cl
InChIInChI=1S/C16H13ClFNO/c17-15-7-2-1-5-13(15)11-19-16(20)9-8-12-4-3-6-14(18)10-12/h1-10H,11H2,(H,19,20)
InChIKeyCLHKOYZCTKJCDX-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.81
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-(3-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8968951
(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 98732284
(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9079335
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
(E)-3-(3-bromophenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 7924760
N-(2-amino-2-oxoethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 78911945
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 84761715
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9033840
(E)-3-(3-fluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 86820691
(E)-3-(3-fluorophenyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 8743644
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide
CID 104857440

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide (CID 4810781) is N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide is O=C(C=Cc1cccc(F)c1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is CLHKOYZCTKJCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c17-15-7-2-1-5-13(15)11-19-16(20)9-8-12-4-3-6-14(18)10-12/h1-10H,11H2,(H,19,20).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide?
N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 289.74 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 4810781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).