2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine

C12H18F2N2 — CID 63750242

IUPAC2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine
SMILESCCC(C)(C)Nc1ccc(N)cc1C(F)F
InChIInChI=1S/C12H18F2N2/c1-4-12(2,3)16-10-6-5-8(15)7-9(10)11(13)14/h5-7,11,16H,4,15H2,1-3H3
InChIKeyAFRGRAGAFIAXLD-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.81
Rot. Bonds4

About 2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine

2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine (PubChem CID 63750242) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine
PubChem CID63750242
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine
SMILESCCC(C)(C)Nc1ccc(N)cc1C(F)F
InChIInChI=1S/C12H18F2N2/c1-4-12(2,3)16-10-6-5-8(15)7-9(10)11(13)14/h5-7,11,16H,4,15H2,1-3H3
InChIKeyAFRGRAGAFIAXLD-UHFFFAOYSA-N
XLogP3.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.81
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-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide
CID 106095545
2-(difluoromethyl)-1-N-octylbenzene-1,4-diamine
CID 115566133
2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 63749720
2-(difluoromethyl)-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 55230611
2-(difluoromethyl)-1-N-(5-methylhexyl)benzene-1,4-diamine
CID 115324658
2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
CID 63983332
2-[4-amino-2-(difluoromethyl)anilino]-N-ethylacetamide
CID 63734081
methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
CID 61312271
2-(difluoromethyl)-1-N-(2,6-difluorophenyl)benzene-1,4-diamine
CID 63748294
2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol
CID 65310224
2-(difluoromethyl)-1-N-(2-propylphenyl)benzene-1,4-diamine
CID 63734623
1-N-(2,6-dichlorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 65469470

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine?
The IUPAC name of 2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine (CID 63750242) is 2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine?
The canonical SMILES for 2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine is CCC(C)(C)Nc1ccc(N)cc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine?
The InChIKey is AFRGRAGAFIAXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-4-12(2,3)16-10-6-5-8(15)7-9(10)11(13)14/h5-7,11,16H,4,15H2,1-3H3.
What are the key properties of 2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine?
2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine has a molecular weight of 228.29 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 63750242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).