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

C12H19FN2 — CID 104827436

IUPAC1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine
SMILESCC(Nc1cccc(F)c1N)C(C)(C)C
InChIInChI=1S/C12H19FN2/c1-8(12(2,3)4)15-10-7-5-6-9(13)11(10)14/h5-8,15H,14H2,1-4H3
InChIKeyRKZXKNKLACKYAV-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.25
Rot. Bonds2

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

1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine (PubChem CID 104827436) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine
PubChem CID104827436
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine
SMILESCC(Nc1cccc(F)c1N)C(C)(C)C
InChIInChI=1S/C12H19FN2/c1-8(12(2,3)4)15-10-7-5-6-9(13)11(10)14/h5-8,15H,14H2,1-4H3
InChIKeyRKZXKNKLACKYAV-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

3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine
CID 61469418
2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827387
2-N-(3,3-dimethylbutan-2-yl)benzene-1,2-diamine
CID 104827391
3-fluoro-1-N-(3-methylpentan-2-yl)benzene-1,2-diamine
CID 61463530
1-N-(2,2-dimethylpropyl)-3-fluorobenzene-1,2-diamine
CID 61167849
1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine
CID 114114779
3-fluoro-1-N-[1-(4-fluorophenyl)propan-2-yl]benzene-1,2-diamine
CID 62996546
3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
CID 61464315
2-(2-amino-3-fluoroanilino)-2,3-dimethylbutanamide
CID 112737973
3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine
CID 115324654
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
3-fluoro-1-N-(1-thiophen-3-ylpropan-2-yl)benzene-1,2-diamine
CID 54953307

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine (CID 104827436) is 1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine is CC(Nc1cccc(F)c1N)C(C)(C)C.
What is the InChIKey of 1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine?
The InChIKey is RKZXKNKLACKYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-8(12(2,3)4)15-10-7-5-6-9(13)11(10)14/h5-8,15H,14H2,1-4H3.
What are the key properties of 1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine?
1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-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 1-N-(3,3-dimethylbutan-2-yl)-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 104827436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).