3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide

C21H31ClFNO — CID 5073211

IUPAC3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide
SMILESCCCCCCN(CCCCCC)C(=O)C=Cc1c(F)cccc1Cl
InChIInChI=1S/C21H31ClFNO/c1-3-5-7-9-16-24(17-10-8-6-4-2)21(25)15-14-18-19(22)12-11-13-20(18)23/h11-15H,3-10,16-17H2,1-2H3
InChIKeyNDZJJQFHIGUMQO-UHFFFAOYSA-N
MW367.94 g/mol
LogP6.48
Rot. Bonds12

About 3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide

3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide (PubChem CID 5073211) has the molecular formula C21H31ClFNO and a molecular weight of 367.94 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide
PubChem CID5073211
Molecular FormulaC21H31ClFNO
Molecular Weight367.94 g/mol
Exact Mass367.21
IUPAC Name3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide
SMILESCCCCCCN(CCCCCC)C(=O)C=Cc1c(F)cccc1Cl
InChIInChI=1S/C21H31ClFNO/c1-3-5-7-9-16-24(17-10-8-6-4-2)21(25)15-14-18-19(22)12-11-13-20(18)23/h11-15H,3-10,16-17H2,1-2H3
InChIKeyNDZJJQFHIGUMQO-UHFFFAOYSA-N
XLogP6.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.94
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide (CID 5073211) is 3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide is CCCCCCN(CCCCCC)C(=O)C=Cc1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide?
The InChIKey is NDZJJQFHIGUMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClFNO/c1-3-5-7-9-16-24(17-10-8-6-4-2)21(25)15-14-18-19(22)12-11-13-20(18)23/h11-15H,3-10,16-17H2,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide?
3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide has a molecular weight of 367.94 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N,N-dihexylprop-2-enamide is sourced from PubChem (CID 5073211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).