3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine

C12H19FN2 — CID 61469418

IUPAC3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine
SMILESCCC(Nc1cccc(F)c1N)C(C)C
InChIInChI=1S/C12H19FN2/c1-4-10(8(2)3)15-11-7-5-6-9(13)12(11)14/h5-8,10,15H,4,14H2,1-3H3
InChIKeyFVGUBDUBRMRHQT-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.25
Rot. Bonds4

About 3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine

3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine (PubChem CID 61469418) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine
PubChem CID61469418
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine
SMILESCCC(Nc1cccc(F)c1N)C(C)C
InChIInChI=1S/C12H19FN2/c1-4-10(8(2)3)15-11-7-5-6-9(13)12(11)14/h5-8,10,15H,4,14H2,1-3H3
InChIKeyFVGUBDUBRMRHQT-UHFFFAOYSA-N
XLogP3.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine
CID 114114779
2-fluoro-N-[(3R)-2-methylpentan-3-yl]aniline
CID 93283017
3-fluoro-1-N-(3-methylpentan-2-yl)benzene-1,2-diamine
CID 61463530
2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
CID 43778303
1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine
CID 104827436
2-N-(2-methylpentan-3-yl)benzene-1,2-diamine
CID 61469461
3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
CID 61464315
2,3,4-trifluoro-N-(2-methylpentan-3-yl)aniline
CID 43759530
1-N-(1-cyclohexylpropyl)-3-fluorobenzene-1,2-diamine
CID 55068971
3-fluoro-1-N-[1-(4-fluorophenyl)propan-2-yl]benzene-1,2-diamine
CID 62996546
2-bromo-N-(2-methylpentan-3-yl)aniline
CID 43762620
2-(2-fluoroanilino)-3-methylbutan-1-ol
CID 61317704

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine (CID 61469418) is 3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine is CCC(Nc1cccc(F)c1N)C(C)C.
What is the InChIKey of 3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine?
The InChIKey is FVGUBDUBRMRHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-4-10(8(2)3)15-11-7-5-6-9(13)12(11)14/h5-8,10,15H,4,14H2,1-3H3.
What are the key properties of 3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine?
3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine has a molecular weight of 210.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 61469418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).