3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine

C13H11F3N2 — CID 69026601

IUPAC3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESNc1cccc(-c2ccccc2C(F)(F)F)c1N
InChIInChI=1S/C13H11F3N2/c14-13(15,16)10-6-2-1-4-8(10)9-5-3-7-11(17)12(9)18/h1-7H,17-18H2
InChIKeyPWLARBHSWPCXIF-UHFFFAOYSA-N
MW252.24 g/mol
LogP3.54
Rot. Bonds1

About 3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine

3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine (PubChem CID 69026601) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
PubChem CID69026601
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESNc1cccc(-c2ccccc2C(F)(F)F)c1N
InChIInChI=1S/C13H11F3N2/c14-13(15,16)10-6-2-1-4-8(10)9-5-3-7-11(17)12(9)18/h1-7H,17-18H2
InChIKeyPWLARBHSWPCXIF-UHFFFAOYSA-N
XLogP3.54
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 53.54
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

1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 87519172
2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride
CID 18371370
3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride
CID 158666373
3-[2-(trifluoromethyl)phenyl]thiophen-2-amine
CID 117222528
4-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 50994110
3-amino-5-[2-(trifluoromethyl)phenyl]-1H-pyridin-4-one
CID 133091756
6-(trifluoromethyl)-2,4-bis[2-(trifluoromethyl)phenyl]pyridin-3-amine
CID 134624265
2-amino-6-(trifluoromethyl)phenol
CID 22272746
4-fluoro-3-[2-(trifluoromethyl)phenyl]aniline
CID 112694389
[2-fluoro-3-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 134631455
3-(3-fluoropentan-3-yl)benzene-1,2-diamine
CID 22286916

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine (CID 69026601) is 3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine is Nc1cccc(-c2ccccc2C(F)(F)F)c1N.
What is the InChIKey of 3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The InChIKey is PWLARBHSWPCXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c14-13(15,16)10-6-2-1-4-8(10)9-5-3-7-11(17)12(9)18/h1-7H,17-18H2.
What are the key properties of 3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine?
3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine has a molecular weight of 252.24 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 69026601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).