3-chloro-N-ethyl-2-fluoro-4-methylaniline

C9H11ClFN — CID 131065352

IUPAC3-chloro-N-ethyl-2-fluoro-4-methylaniline
SMILESCCNc1ccc(C)c(Cl)c1F
InChIInChI=1S/C9H11ClFN/c1-3-12-7-5-4-6(2)8(10)9(7)11/h4-5,12H,3H2,1-2H3
InChIKeyJZMRKEOSUANVSJ-UHFFFAOYSA-N
MW187.65 g/mol
LogP3.22
Rot. Bonds2

About 3-chloro-N-ethyl-2-fluoro-4-methylaniline

3-chloro-N-ethyl-2-fluoro-4-methylaniline (PubChem CID 131065352) has the molecular formula C9H11ClFN and a molecular weight of 187.65 g/mol. Its IUPAC name is 3-chloro-N-ethyl-2-fluoro-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-ethyl-2-fluoro-4-methylaniline
PubChem CID131065352
Molecular FormulaC9H11ClFN
Molecular Weight187.65 g/mol
Exact Mass187.06
IUPAC Name3-chloro-N-ethyl-2-fluoro-4-methylaniline
SMILESCCNc1ccc(C)c(Cl)c1F
InChIInChI=1S/C9H11ClFN/c1-3-12-7-5-4-6(2)8(10)9(7)11/h4-5,12H,3H2,1-2H3
InChIKeyJZMRKEOSUANVSJ-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.65
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-2-fluoro-4-methylaniline?
The IUPAC name of 3-chloro-N-ethyl-2-fluoro-4-methylaniline (CID 131065352) is 3-chloro-N-ethyl-2-fluoro-4-methylaniline.
What is the SMILES notation for 3-chloro-N-ethyl-2-fluoro-4-methylaniline?
The canonical SMILES for 3-chloro-N-ethyl-2-fluoro-4-methylaniline is CCNc1ccc(C)c(Cl)c1F.
What is the InChIKey of 3-chloro-N-ethyl-2-fluoro-4-methylaniline?
The InChIKey is JZMRKEOSUANVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN/c1-3-12-7-5-4-6(2)8(10)9(7)11/h4-5,12H,3H2,1-2H3.
What are the key properties of 3-chloro-N-ethyl-2-fluoro-4-methylaniline?
3-chloro-N-ethyl-2-fluoro-4-methylaniline has a molecular weight of 187.65 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-2-fluoro-4-methylaniline is sourced from PubChem (CID 131065352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).