4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine

C12H14F6N2O — CID 63592611

IUPAC4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
SMILESCC(C)N(CC(F)(F)F)c1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C12H14F6N2O/c1-6(2)20(5-12(16,17)18)9-4-10(21-11(14)15)7(13)3-8(9)19/h3-4,6,11H,5,19H2,1-2H3
InChIKeyTYSWTXXBVQUDEH-UHFFFAOYSA-N
MW316.25 g/mol
LogP3.79
Rot. Bonds5

About 4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine

4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine (PubChem CID 63592611) has the molecular formula C12H14F6N2O and a molecular weight of 316.25 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
PubChem CID63592611
Molecular FormulaC12H14F6N2O
Molecular Weight316.25 g/mol
Exact Mass316.10
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
SMILESCC(C)N(CC(F)(F)F)c1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C12H14F6N2O/c1-6(2)20(5-12(16,17)18)9-4-10(21-11(14)15)7(13)3-8(9)19/h3-4,6,11H,5,19H2,1-2H3
InChIKeyTYSWTXXBVQUDEH-UHFFFAOYSA-N
XLogP3.79
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine (CID 63592611) is 4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine is CC(C)N(CC(F)(F)F)c1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The InChIKey is TYSWTXXBVQUDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N2O/c1-6(2)20(5-12(16,17)18)9-4-10(21-11(14)15)7(13)3-8(9)19/h3-4,6,11H,5,19H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine has a molecular weight of 316.25 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine is sourced from PubChem (CID 63592611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).