3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline

C16H10F10N2 — CID 23368887

IUPAC3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)cc(C(F)(F)C(F)(F)c2cc(N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H10F10N2/c17-13(18,7-1-9(15(21,22)23)5-11(27)3-7)14(19,20)8-2-10(16(24,25)26)6-12(28)4-8/h1-6H,27-28H2
InChIKeyZMPUIICNFVSSKZ-UHFFFAOYSA-N
MW420.25 g/mol
LogP5.77
Rot. Bonds3

About 3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline

3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline (PubChem CID 23368887) has the molecular formula C16H10F10N2 and a molecular weight of 420.25 g/mol. Its IUPAC name is 3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline
PubChem CID23368887
Molecular FormulaC16H10F10N2
Molecular Weight420.25 g/mol
Exact Mass420.07
IUPAC Name3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)cc(C(F)(F)C(F)(F)c2cc(N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H10F10N2/c17-13(18,7-1-9(15(21,22)23)5-11(27)3-7)14(19,20)8-2-10(16(24,25)26)6-12(28)4-8/h1-6H,27-28H2
InChIKeyZMPUIICNFVSSKZ-UHFFFAOYSA-N
XLogP5.77
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.25
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline 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

3-amino-5-(trifluoromethyl)benzoic acid;ethane
CID 144657223
2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine
CID 89251950
3-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-trien-6-amine
CID 174741615
3-pyridin-4-yl-5-(trifluoromethyl)aniline
CID 46317180
3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine
CID 145450773
3-amino-5-(trifluoromethyl)benzohydrazide
CID 90020746
3-(1-sulfanylpiperidin-4-yl)-5-(trifluoromethyl)aniline
CID 150774232
3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline
CID 82995171
3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline
CID 82995990
3-(furan-3-yl)-5-(trifluoromethyl)aniline
CID 165490108
3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 142477923
O-[3,5-bis(trifluoromethyl)phenyl]hydroxylamine
CID 88700648

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline (CID 23368887) is 3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)cc(C(F)(F)C(F)(F)c2cc(N)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline?
The InChIKey is ZMPUIICNFVSSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F10N2/c17-13(18,7-1-9(15(21,22)23)5-11(27)3-7)14(19,20)8-2-10(16(24,25)26)6-12(28)4-8/h1-6H,27-28H2.
What are the key properties of 3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline?
3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline has a molecular weight of 420.25 g/mol, XLogP of 5.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 23368887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).