1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine

C10H14F2N2 — CID 115506498

IUPAC1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine
SMILESCC(C)(C)Nc1cc(F)cc(F)c1N
InChIInChI=1S/C10H14F2N2/c1-10(2,3)14-8-5-6(11)4-7(12)9(8)13/h4-5,14H,13H2,1-3H3
InChIKeySTHPPSOBRAIYMS-UHFFFAOYSA-N
MW200.23 g/mol
LogP2.76
Rot. Bonds1

About 1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine

1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine (PubChem CID 115506498) has the molecular formula C10H14F2N2 and a molecular weight of 200.23 g/mol. Its IUPAC name is 1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine
PubChem CID115506498
Molecular FormulaC10H14F2N2
Molecular Weight200.23 g/mol
Exact Mass200.11
IUPAC Name1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine
SMILESCC(C)(C)Nc1cc(F)cc(F)c1N
InChIInChI=1S/C10H14F2N2/c1-10(2,3)14-8-5-6(11)4-7(12)9(8)13/h4-5,14H,13H2,1-3H3
InChIKeySTHPPSOBRAIYMS-UHFFFAOYSA-N
XLogP2.76
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.76
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-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506512
3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 114187357
1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506548
1-(2-amino-3,5-difluoroanilino)-2-methylpentan-2-ol
CID 106290155
3,5-difluoro-1-N-(3-fluoropropyl)benzene-1,2-diamine
CID 130503893
1-N-[[1-(dimethylamino)cyclopentyl]methyl]-3,5-difluorobenzene-1,2-diamine
CID 83116976
1-(2-amino-3,5-difluoroanilino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 106141719
3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine
CID 115506964
3,5-difluoro-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 113325134
1-N-butan-2-yl-3,5-difluorobenzene-1,2-diamine
CID 115506451
3,5-difluoro-1-N-(1-methylcyclopentyl)benzene-1,2-diamine
CID 115506691
3,5-difluoro-1-N-(5-fluoropyrimidin-2-yl)benzene-1,2-diamine
CID 175981583

Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine?
The IUPAC name of 1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine (CID 115506498) is 1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine is CC(C)(C)Nc1cc(F)cc(F)c1N.
What is the InChIKey of 1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine?
The InChIKey is STHPPSOBRAIYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2/c1-10(2,3)14-8-5-6(11)4-7(12)9(8)13/h4-5,14H,13H2,1-3H3.
What are the key properties of 1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine?
1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine has a molecular weight of 200.23 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine is sourced from PubChem (CID 115506498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).