3-chloro-4-fluoro-N-hexylaniline

C12H17ClFN — CID 10263229

IUPAC3-chloro-4-fluoro-N-hexylaniline
SMILESCCCCCCNc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-2-3-4-5-8-15-10-6-7-12(14)11(13)9-10/h6-7,9,15H,2-5,8H2,1H3
InChIKeyQYUTZUPQFTVURJ-UHFFFAOYSA-N
MW229.73 g/mol
LogP4.47
Rot. Bonds6

About 3-chloro-4-fluoro-N-hexylaniline

3-chloro-4-fluoro-N-hexylaniline (PubChem CID 10263229) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-hexylaniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-hexylaniline
PubChem CID10263229
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name3-chloro-4-fluoro-N-hexylaniline
SMILESCCCCCCNc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-2-3-4-5-8-15-10-6-7-12(14)11(13)9-10/h6-7,9,15H,2-5,8H2,1H3
InChIKeyQYUTZUPQFTVURJ-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-hexylaniline?
The IUPAC name of 3-chloro-4-fluoro-N-hexylaniline (CID 10263229) is 3-chloro-4-fluoro-N-hexylaniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-hexylaniline?
The canonical SMILES for 3-chloro-4-fluoro-N-hexylaniline is CCCCCCNc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-hexylaniline?
The InChIKey is QYUTZUPQFTVURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-2-3-4-5-8-15-10-6-7-12(14)11(13)9-10/h6-7,9,15H,2-5,8H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-hexylaniline?
3-chloro-4-fluoro-N-hexylaniline has a molecular weight of 229.73 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-hexylaniline is sourced from PubChem (CID 10263229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).