2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine

C9H9F5N2 — CID 63749720

IUPAC2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
SMILESNc1ccc(NCC(F)(F)F)c(C(F)F)c1
InChIInChI=1S/C9H9F5N2/c10-8(11)6-3-5(15)1-2-7(6)16-4-9(12,13)14/h1-3,8,16H,4,15H2
InChIKeyVKYAXFWGEXRBTH-UHFFFAOYSA-N
MW240.18 g/mol
LogP3.18
Rot. Bonds3

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

2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine (PubChem CID 63749720) has the molecular formula C9H9F5N2 and a molecular weight of 240.18 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
PubChem CID63749720
Molecular FormulaC9H9F5N2
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
SMILESNc1ccc(NCC(F)(F)F)c(C(F)F)c1
InChIInChI=1S/C9H9F5N2/c10-8(11)6-3-5(15)1-2-7(6)16-4-9(12,13)14/h1-3,8,16H,4,15H2
InChIKeyVKYAXFWGEXRBTH-UHFFFAOYSA-N
XLogP3.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 53.18
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

2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine
CID 63750242
5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile
CID 61295779
2-(difluoromethyl)-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 55230611
2-(difluoromethyl)-1-N-octylbenzene-1,4-diamine
CID 115566133
2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
CID 63983332
2-(difluoromethyl)-1-N-(5-methylhexyl)benzene-1,4-diamine
CID 115324658
2-(difluoromethyl)-1-N-(2-piperidin-1-ylpropyl)benzene-1,4-diamine
CID 63736165
2-[4-amino-2-(difluoromethyl)anilino]propane-1,3-diol
CID 65310224
2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine
CID 63750057
2-[4-amino-2-(difluoromethyl)anilino]-N-ethylacetamide
CID 63734081
1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine
CID 63734257
3-[4-amino-2-(difluoromethyl)anilino]-3-methylbutanamide
CID 106095545

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine?
The IUPAC name of 2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine (CID 63749720) is 2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine?
The canonical SMILES for 2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine is Nc1ccc(NCC(F)(F)F)c(C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine?
The InChIKey is VKYAXFWGEXRBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N2/c10-8(11)6-3-5(15)1-2-7(6)16-4-9(12,13)14/h1-3,8,16H,4,15H2.
What are the key properties of 2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine?
2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine has a molecular weight of 240.18 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine is sourced from PubChem (CID 63749720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).