2-chloro-N-(2-fluorobutyl)-3-methylaniline

C11H15ClFN — CID 130678196

IUPAC2-chloro-N-(2-fluorobutyl)-3-methylaniline
SMILESCCC(F)CNc1cccc(C)c1Cl
InChIInChI=1S/C11H15ClFN/c1-3-9(13)7-14-10-6-4-5-8(2)11(10)12/h4-6,9,14H,3,7H2,1-2H3
InChIKeyYPPJSDJBMCYRQL-UHFFFAOYSA-N
MW215.70 g/mol
LogP3.81
Rot. Bonds4

About 2-chloro-N-(2-fluorobutyl)-3-methylaniline

2-chloro-N-(2-fluorobutyl)-3-methylaniline (PubChem CID 130678196) has the molecular formula C11H15ClFN and a molecular weight of 215.70 g/mol. Its IUPAC name is 2-chloro-N-(2-fluorobutyl)-3-methylaniline.

Molecular Properties

Compound Name2-chloro-N-(2-fluorobutyl)-3-methylaniline
PubChem CID130678196
Molecular FormulaC11H15ClFN
Molecular Weight215.70 g/mol
Exact Mass215.09
IUPAC Name2-chloro-N-(2-fluorobutyl)-3-methylaniline
SMILESCCC(F)CNc1cccc(C)c1Cl
InChIInChI=1S/C11H15ClFN/c1-3-9(13)7-14-10-6-4-5-8(2)11(10)12/h4-6,9,14H,3,7H2,1-2H3
InChIKeyYPPJSDJBMCYRQL-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-fluorobutyl)-3-methylaniline?
The IUPAC name of 2-chloro-N-(2-fluorobutyl)-3-methylaniline (CID 130678196) is 2-chloro-N-(2-fluorobutyl)-3-methylaniline.
What is the SMILES notation for 2-chloro-N-(2-fluorobutyl)-3-methylaniline?
The canonical SMILES for 2-chloro-N-(2-fluorobutyl)-3-methylaniline is CCC(F)CNc1cccc(C)c1Cl.
What is the InChIKey of 2-chloro-N-(2-fluorobutyl)-3-methylaniline?
The InChIKey is YPPJSDJBMCYRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN/c1-3-9(13)7-14-10-6-4-5-8(2)11(10)12/h4-6,9,14H,3,7H2,1-2H3.
What are the key properties of 2-chloro-N-(2-fluorobutyl)-3-methylaniline?
2-chloro-N-(2-fluorobutyl)-3-methylaniline has a molecular weight of 215.70 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-fluorobutyl)-3-methylaniline is sourced from PubChem (CID 130678196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).