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

C8H9F3N2 — CID 67818172

IUPAC4-(2,2,2-trifluoroethyl)benzene-1,2-diamine
SMILESNc1ccc(CC(F)(F)F)cc1N
InChIInChI=1S/C8H9F3N2/c9-8(10,11)4-5-1-2-6(12)7(13)3-5/h1-3H,4,12-13H2
InChIKeyBSBDJAUPEMHWGY-UHFFFAOYSA-N
MW190.17 g/mol
LogP1.96
Rot. Bonds1

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

4-(2,2,2-trifluoroethyl)benzene-1,2-diamine (PubChem CID 67818172) has the molecular formula C8H9F3N2 and a molecular weight of 190.17 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)benzene-1,2-diamine
PubChem CID67818172
Molecular FormulaC8H9F3N2
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name4-(2,2,2-trifluoroethyl)benzene-1,2-diamine
SMILESNc1ccc(CC(F)(F)F)cc1N
InChIInChI=1S/C8H9F3N2/c9-8(10,11)4-5-1-2-6(12)7(13)3-5/h1-3H,4,12-13H2
InChIKeyBSBDJAUPEMHWGY-UHFFFAOYSA-N
XLogP1.96
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,2,2-trifluoroethyl)benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,2,2-trifluoroethyl)aniline
CID 14836858
1-[2-amino-5-(2,2,2-trifluoroethyl)phenyl]ethanone
CID 137434412
3-(2,2,2-trifluoroethyl)aniline
CID 54595012
(3,4-diaminophenyl)methanol;dihydrochloride
CID 24721578
4-[(4-aminophenyl)methyl]benzene-1,2-diamine
CID 22022535
(3,4-diaminophenyl)methanol;hydrochloride
CID 174554686
(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
4-(3-aminopropyl)benzene-1,2-diamine
CID 82502911
[2-fluoro-5-(2,2,2-trifluoroethyl)phenyl]methanol
CID 178139316
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
O-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]hydroxylamine
CID 117293106
3-[4-(2,2,2-trifluoroethyl)phenyl]propan-1-amine
CID 84682649

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The IUPAC name of 4-(2,2,2-trifluoroethyl)benzene-1,2-diamine (CID 67818172) is 4-(2,2,2-trifluoroethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)benzene-1,2-diamine is Nc1ccc(CC(F)(F)F)cc1N.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The InChIKey is BSBDJAUPEMHWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2/c9-8(10,11)4-5-1-2-6(12)7(13)3-5/h1-3H,4,12-13H2.
What are the key properties of 4-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
4-(2,2,2-trifluoroethyl)benzene-1,2-diamine has a molecular weight of 190.17 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)benzene-1,2-diamine is sourced from PubChem (CID 67818172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).