3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine

C12H19FN2 — CID 104827432

IUPAC3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine
SMILESCC(Nc1cc(N)cc(F)c1)C(C)(C)C
InChIInChI=1S/C12H19FN2/c1-8(12(2,3)4)15-11-6-9(13)5-10(14)7-11/h5-8,15H,14H2,1-4H3
InChIKeyAJRIPDXMMIZQOR-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.25
Rot. Bonds2

About 3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine

3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine (PubChem CID 104827432) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine
PubChem CID104827432
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine
SMILESCC(Nc1cc(N)cc(F)c1)C(C)(C)C
InChIInChI=1S/C12H19FN2/c1-8(12(2,3)4)15-11-6-9(13)5-10(14)7-11/h5-8,15H,14H2,1-4H3
InChIKeyAJRIPDXMMIZQOR-UHFFFAOYSA-N
XLogP3.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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

N-Isopropylaniline
CID 13032
N,N'-Di-sec-butyl-p-phenylenediamine
CID 7589
N,N'-Bis(1-methylethyl)benzene-1,4-diamine
CID 77924
Benzenamine, N-(3-methylbutyl)-
CID 222659
N-sec-Butylaniline
CID 253532
N-(3-fluorophenyl)-1-methylpiperidin-4-amine
CID 868430
N-(2-fluorophenyl)piperidin-4-amine
CID 4778194
N-(3-Aminopropyl)-N-methylaniline
CID 577774
4-N-butan-2-ylbenzene-1,4-diamine
CID 304050
N1,N1-Diethylbenzene-1,3-diamine
CID 292925
4-fluoro-N-propylaniline
CID 22669157
Benzenamine, 4-fluoro-N-(1-methylethyl)-
CID 154403

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine?
The IUPAC name of 3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine (CID 104827432) is 3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine is CC(Nc1cc(N)cc(F)c1)C(C)(C)C.
What is the InChIKey of 3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine?
The InChIKey is AJRIPDXMMIZQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-8(12(2,3)4)15-11-6-9(13)5-10(14)7-11/h5-8,15H,14H2,1-4H3.
What are the key properties of 3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine?
3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine has a molecular weight of 210.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,3-dimethylbutan-2-yl)-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 104827432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).