2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline

C13H19ClFNO — CID 54956410

IUPAC2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline
SMILESCC(C)CCOCCNc1ccc(F)cc1Cl
InChIInChI=1S/C13H19ClFNO/c1-10(2)5-7-17-8-6-16-13-4-3-11(15)9-12(13)14/h3-4,9-10,16H,5-8H2,1-2H3
InChIKeyJCRHTODZIDHKTR-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.95
Rot. Bonds7

About 2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline

2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline (PubChem CID 54956410) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline
PubChem CID54956410
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline
SMILESCC(C)CCOCCNc1ccc(F)cc1Cl
InChIInChI=1S/C13H19ClFNO/c1-10(2)5-7-17-8-6-16-13-4-3-11(15)9-12(13)14/h3-4,9-10,16H,5-8H2,1-2H3
InChIKeyJCRHTODZIDHKTR-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline?
The IUPAC name of 2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline (CID 54956410) is 2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline.
What is the SMILES notation for 2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline?
The canonical SMILES for 2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline is CC(C)CCOCCNc1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline?
The InChIKey is JCRHTODZIDHKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-10(2)5-7-17-8-6-16-13-4-3-11(15)9-12(13)14/h3-4,9-10,16H,5-8H2,1-2H3.
What are the key properties of 2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline?
2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline has a molecular weight of 259.75 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[2-(3-methylbutoxy)ethyl]aniline is sourced from PubChem (CID 54956410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).