4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline

C17H17ClFN — CID 146227586

IUPAC4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline
SMILESC=CNc1cc(F)c(-c2c(C)cccc2Cl)cc1CC
InChIInChI=1S/C17H17ClFN/c1-4-12-9-13(15(19)10-16(12)20-5-2)17-11(3)7-6-8-14(17)18/h5-10,20H,2,4H2,1,3H3
InChIKeyZFRMCSHBDKNXCU-UHFFFAOYSA-N
MW289.78 g/mol
LogP5.57
Rot. Bonds4

About 4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline

4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline (PubChem CID 146227586) has the molecular formula C17H17ClFN and a molecular weight of 289.78 g/mol. Its IUPAC name is 4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline.

Molecular Properties

Compound Name4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline
PubChem CID146227586
Molecular FormulaC17H17ClFN
Molecular Weight289.78 g/mol
Exact Mass289.10
IUPAC Name4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline
SMILESC=CNc1cc(F)c(-c2c(C)cccc2Cl)cc1CC
InChIInChI=1S/C17H17ClFN/c1-4-12-9-13(15(19)10-16(12)20-5-2)17-11(3)7-6-8-14(17)18/h5-10,20H,2,4H2,1,3H3
InChIKeyZFRMCSHBDKNXCU-UHFFFAOYSA-N
XLogP5.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.78
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline?
The IUPAC name of 4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline (CID 146227586) is 4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline.
What is the SMILES notation for 4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline?
The canonical SMILES for 4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline is C=CNc1cc(F)c(-c2c(C)cccc2Cl)cc1CC.
What is the InChIKey of 4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline?
The InChIKey is ZFRMCSHBDKNXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN/c1-4-12-9-13(15(19)10-16(12)20-5-2)17-11(3)7-6-8-14(17)18/h5-10,20H,2,4H2,1,3H3.
What are the key properties of 4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline?
4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline has a molecular weight of 289.78 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methylphenyl)-N-ethenyl-2-ethyl-5-fluoroaniline is sourced from PubChem (CID 146227586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).