(E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide

C17H21ClFNO — CID 6028034

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide
SMILESCC1CCCC(NC(=O)/C=C/c2c(F)cccc2Cl)C1C
InChIInChI=1S/C17H21ClFNO/c1-11-5-3-8-16(12(11)2)20-17(21)10-9-13-14(18)6-4-7-15(13)19/h4,6-7,9-12,16H,3,5,8H2,1-2H3,(H,20,21)/b10-9+
InChIKeyCRIVOBJCBMEMDD-MDZDMXLPSA-N
MW309.81 g/mol
LogP4.43
Rot. Bonds3

About (E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide (PubChem CID 6028034) has the molecular formula C17H21ClFNO and a molecular weight of 309.81 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide
PubChem CID6028034
Molecular FormulaC17H21ClFNO
Molecular Weight309.81 g/mol
Exact Mass309.13
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide
SMILESCC1CCCC(NC(=O)/C=C/c2c(F)cccc2Cl)C1C
InChIInChI=1S/C17H21ClFNO/c1-11-5-3-8-16(12(11)2)20-17(21)10-9-13-14(18)6-4-7-15(13)19/h4,6-7,9-12,16H,3,5,8H2,1-2H3,(H,20,21)/b10-9+
InChIKeyCRIVOBJCBMEMDD-MDZDMXLPSA-N
XLogP4.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.81
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide (CID 6028034) is (E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide is CC1CCCC(NC(=O)/C=C/c2c(F)cccc2Cl)C1C.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide?
The InChIKey is CRIVOBJCBMEMDD-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H21ClFNO/c1-11-5-3-8-16(12(11)2)20-17(21)10-9-13-14(18)6-4-7-15(13)19/h4,6-7,9-12,16H,3,5,8H2,1-2H3,(H,20,21)/b10-9+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide has a molecular weight of 309.81 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 6028034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).