2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride

C13H13Cl2F3N2 — CID 18371370

IUPAC2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride
SMILESCl.Cl.Nc1ccc(N)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2.2ClH/c14-13(15,16)11-4-2-1-3-9(11)10-7-8(17)5-6-12(10)18;;/h1-7H,17-18H2;2*1H
InChIKeyWYBFVVKYMLYVTE-UHFFFAOYSA-N
MW325.16 g/mol
LogP4.38
Rot. Bonds1

About 2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride

2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride (PubChem CID 18371370) has the molecular formula C13H13Cl2F3N2 and a molecular weight of 325.16 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride
PubChem CID18371370
Molecular FormulaC13H13Cl2F3N2
Molecular Weight325.16 g/mol
Exact Mass324.04
IUPAC Name2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride
SMILESCl.Cl.Nc1ccc(N)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2.2ClH/c14-13(15,16)11-4-2-1-3-9(11)10-7-8(17)5-6-12(10)18;;/h1-7H,17-18H2;2*1H
InChIKeyWYBFVVKYMLYVTE-UHFFFAOYSA-N
XLogP4.38
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 54.38
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

4-fluoro-3-[2-(trifluoromethyl)phenyl]aniline
CID 112694389
4-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 50994110
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
2-(2,5-diaminophenyl)benzene-1,4-diamine
CID 18371580
2-[4-amino-N-(2-hydroxyethyl)-3-[2-(trifluoromethyl)phenyl]anilino]ethanol
CID 18371918
3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 69026601
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 87519172
2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine
CID 18415378
2-(2-chlorophenyl)benzene-1,4-diamine
CID 18371389
4-phenyl-3-(trifluoromethyl)aniline
CID 16768764
3-[2-(trifluoromethyl)phenyl]thiophen-2-amine
CID 117222528
2-amino-5-[2-(trifluoromethyl)phenyl]benzonitrile
CID 118839696

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride (CID 18371370) is 2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride is Cl.Cl.Nc1ccc(N)c(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride?
The InChIKey is WYBFVVKYMLYVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2.2ClH/c14-13(15,16)11-4-2-1-3-9(11)10-7-8(17)5-6-12(10)18;;/h1-7H,17-18H2;2*1H.
What are the key properties of 2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride?
2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride has a molecular weight of 325.16 g/mol, XLogP of 4.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride is sourced from PubChem (CID 18371370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).