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

C12H19FN2 — CID 115125827

IUPAC3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine
SMILESCC(C)CCCNc1c(N)cccc1F
InChIInChI=1S/C12H19FN2/c1-9(2)5-4-8-15-12-10(13)6-3-7-11(12)14/h3,6-7,9,15H,4-5,8,14H2,1-2H3
InChIKeyMIHPUAIPNGQZSK-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.26
Rot. Bonds5

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

3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine (PubChem CID 115125827) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine
PubChem CID115125827
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine
SMILESCC(C)CCCNc1c(N)cccc1F
InChIInChI=1S/C12H19FN2/c1-9(2)5-4-8-15-12-10(13)6-3-7-11(12)14/h3,6-7,9,15H,4-5,8,14H2,1-2H3
InChIKeyMIHPUAIPNGQZSK-UHFFFAOYSA-N
XLogP3.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.26
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

2-N-(3,3-difluoropropyl)-3-fluorobenzene-1,2-diamine
CID 131093444
3-fluoro-2-N-(2-methoxyethyl)benzene-1,2-diamine
CID 53255758
3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine
CID 115324654
2,6-dimethyl-N-(4-methylpentyl)aniline
CID 83156860
N,N'-bis(2,6-difluorophenyl)propane-1,3-diamine
CID 22968008
2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine
CID 115125831
3-fluoro-2-N-[2-(4-methylphenyl)ethyl]benzene-1,2-diamine
CID 115125830
2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
CID 79519576
3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 115125725
3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine
CID 115506964
3-fluoro-2-N-[2-(3-methylphenyl)ethyl]benzene-1,2-diamine
CID 115125852
2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
CID 63004629

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine?
The IUPAC name of 3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine (CID 115125827) is 3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine is CC(C)CCCNc1c(N)cccc1F.
What is the InChIKey of 3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine?
The InChIKey is MIHPUAIPNGQZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-9(2)5-4-8-15-12-10(13)6-3-7-11(12)14/h3,6-7,9,15H,4-5,8,14H2,1-2H3.
What are the key properties of 3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine?
3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine has a molecular weight of 210.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine is sourced from PubChem (CID 115125827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).