3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine

C13H21FN2 — CID 115324654

IUPAC3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine
SMILESCC(C)CCCCNc1cccc(F)c1N
InChIInChI=1S/C13H21FN2/c1-10(2)6-3-4-9-16-12-8-5-7-11(14)13(12)15/h5,7-8,10,16H,3-4,6,9,15H2,1-2H3
InChIKeyPOWIMEQFNWRMLC-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.65
Rot. Bonds6

About 3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine

3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine (PubChem CID 115324654) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine
PubChem CID115324654
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine
SMILESCC(C)CCCCNc1cccc(F)c1N
InChIInChI=1S/C13H21FN2/c1-10(2)6-3-4-9-16-12-8-5-7-11(14)13(12)15/h5,7-8,10,16H,3-4,6,9,15H2,1-2H3
InChIKeyPOWIMEQFNWRMLC-UHFFFAOYSA-N
XLogP3.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-butyl-3-fluorobenzene-1,2-diamine
CID 60783282
3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine
CID 114097543
3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine
CID 107814794
1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine
CID 150244953
2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
CID 79519576
3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine
CID 115506964
3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine
CID 115125827
1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine
CID 69128828
3-fluoro-1-N-(2-methoxyethyl)benzene-1,2-diamine
CID 53255756
3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
CID 61464315
N-(5-methylhexyl)-2-(trifluoromethyl)aniline
CID 115326059
4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine
CID 107814758

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine (CID 115324654) is 3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine is CC(C)CCCCNc1cccc(F)c1N.
What is the InChIKey of 3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine?
The InChIKey is POWIMEQFNWRMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-10(2)6-3-4-9-16-12-8-5-7-11(14)13(12)15/h5,7-8,10,16H,3-4,6,9,15H2,1-2H3.
What are the key properties of 3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine?
3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine has a molecular weight of 224.32 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine is sourced from PubChem (CID 115324654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).