3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine

C12H18F2N2 — CID 115506964

IUPAC3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine
SMILESCC(C)CCCNc1cc(F)cc(F)c1N
InChIInChI=1S/C12H18F2N2/c1-8(2)4-3-5-16-11-7-9(13)6-10(14)12(11)15/h6-8,16H,3-5,15H2,1-2H3
InChIKeyBQAHPQKTUSDDNU-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.40
Rot. Bonds5

About 3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine

3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine (PubChem CID 115506964) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine
PubChem CID115506964
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine
SMILESCC(C)CCCNc1cc(F)cc(F)c1N
InChIInChI=1S/C12H18F2N2/c1-8(2)4-3-5-16-11-7-9(13)6-10(14)12(11)15/h6-8,16H,3-5,15H2,1-2H3
InChIKeyBQAHPQKTUSDDNU-UHFFFAOYSA-N
XLogP3.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.40
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

3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113325255
3,5-difluoro-1-N-(3-fluoropropyl)benzene-1,2-diamine
CID 130503893
3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
CID 114139257
3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine
CID 115324654
3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide
CID 113409518
4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine
CID 107814758
1-N-(3-cyclopentylpropyl)-3,5-difluorobenzene-1,2-diamine
CID 114136547
2,5-difluoro-4-methyl-N-(4-methylpentyl)aniline
CID 103585744
methyl 3-(2-amino-3,5-difluoroanilino)propanoate
CID 115506688
1-N-butan-2-yl-3,5-difluorobenzene-1,2-diamine
CID 115506451
5-bromo-2-fluoro-N-(4-methylpentyl)aniline
CID 83157091
3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine
CID 115125827

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine?
The IUPAC name of 3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine (CID 115506964) is 3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine.
What is the SMILES notation for 3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine?
The canonical SMILES for 3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine is CC(C)CCCNc1cc(F)cc(F)c1N.
What is the InChIKey of 3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine?
The InChIKey is BQAHPQKTUSDDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-8(2)4-3-5-16-11-7-9(13)6-10(14)12(11)15/h6-8,16H,3-5,15H2,1-2H3.
What are the key properties of 3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine?
3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine has a molecular weight of 228.29 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine is sourced from PubChem (CID 115506964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).