N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide

C16H13ClFNO — CID 897129

IUPACN-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1c(F)cccc1Cl)NCc1ccccc1
InChIInChI=1S/C16H13ClFNO/c17-14-7-4-8-15(18)13(14)9-10-16(20)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20)
InChIKeySKSNONKMDVGLHE-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.81
Rot. Bonds4

About N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide

N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide (PubChem CID 897129) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
PubChem CID897129
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC NameN-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1c(F)cccc1Cl)NCc1ccccc1
InChIInChI=1S/C16H13ClFNO/c17-14-7-4-8-15(18)13(14)9-10-16(20)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20)
InChIKeySKSNONKMDVGLHE-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

3-(2-chloro-6-fluorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2932986
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
(E)-3-(2-chloro-6-fluorophenyl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 898247
3-(2-chloro-6-fluorophenyl)-N-(2H-tetrazol-5-ylmethyl)prop-2-enamide
CID 76924418
(E)-3-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059477
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418406
(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834916
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 6166283
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
CID 103769871
(E)-3-(2-chloro-6-fluorophenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919047
(E)-3-(2,6-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 732568

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The IUPAC name of N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide (CID 897129) is N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide is O=C(C=Cc1c(F)cccc1Cl)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The InChIKey is SKSNONKMDVGLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c17-14-7-4-8-15(18)13(14)9-10-16(20)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20).
What are the key properties of N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
N-benzyl-3-(2-chloro-6-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-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 897129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).