(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide

C17H11ClF2N2O — CID 7967346

IUPAC(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1c(F)cccc1F
InChIInChI=1S/C17H11ClF2N2O/c1-10-13(18)4-2-7-16(10)22-17(23)11(9-21)8-12-14(19)5-3-6-15(12)20/h2-8H,1H3,(H,22,23)/b11-8+
InChIKeyGKLCNGFFKDJGHZ-DHZHZOJOSA-N
MW332.74 g/mol
LogP4.47
Rot. Bonds3

About (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide (PubChem CID 7967346) has the molecular formula C17H11ClF2N2O and a molecular weight of 332.74 g/mol. Its IUPAC name is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
PubChem CID7967346
Molecular FormulaC17H11ClF2N2O
Molecular Weight332.74 g/mol
Exact Mass332.05
IUPAC Name(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1c(F)cccc1F
InChIInChI=1S/C17H11ClF2N2O/c1-10-13(18)4-2-7-16(10)22-17(23)11(9-21)8-12-14(19)5-3-6-15(12)20/h2-8H,1H3,(H,22,23)/b11-8+
InChIKeyGKLCNGFFKDJGHZ-DHZHZOJOSA-N
XLogP4.47
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 40598251
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7801437
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 877047
(E)-3-(5-bromofuran-2-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1355894
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1355855
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 51167071
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 40598329

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide (CID 7967346) is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1c(F)cccc1F.
What is the InChIKey of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide?
The InChIKey is GKLCNGFFKDJGHZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H11ClF2N2O/c1-10-13(18)4-2-7-16(10)22-17(23)11(9-21)8-12-14(19)5-3-6-15(12)20/h2-8H,1H3,(H,22,23)/b11-8+.
What are the key properties of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide?
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide has a molecular weight of 332.74 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 7967346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).