2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine

C11H17FN2 — CID 28972646

IUPAC2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine
SMILESCC(C)CCNc1ccc(N)cc1F
InChIInChI=1S/C11H17FN2/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyWXUBQZYCQZSOIP-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.87
Rot. Bonds4

About 2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine

2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine (PubChem CID 28972646) has the molecular formula C11H17FN2 and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine
PubChem CID28972646
Molecular FormulaC11H17FN2
Molecular Weight196.27 g/mol
Exact Mass196.14
IUPAC Name2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine
SMILESCC(C)CCNc1ccc(N)cc1F
InChIInChI=1S/C11H17FN2/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyWXUBQZYCQZSOIP-UHFFFAOYSA-N
XLogP2.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine?
The IUPAC name of 2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine (CID 28972646) is 2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine.
What is the SMILES notation for 2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine?
The canonical SMILES for 2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine is CC(C)CCNc1ccc(N)cc1F.
What is the InChIKey of 2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine?
The InChIKey is WXUBQZYCQZSOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12/h3-4,7-8,14H,5-6,13H2,1-2H3.
What are the key properties of 2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine?
2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine has a molecular weight of 196.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N-(3-methylbutyl)benzene-1,4-diamine is sourced from PubChem (CID 28972646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).