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

C13H11F3N2 — CID 43132780

IUPAC3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESNc1cccc(Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H11F3N2/c14-13(15,16)9-3-1-5-11(7-9)18-12-6-2-4-10(17)8-12/h1-8,18H,17H2
InChIKeyDONFPAQSRAQSRO-UHFFFAOYSA-N
MW252.24 g/mol
LogP4.03
Rot. Bonds2

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

3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine (PubChem CID 43132780) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
PubChem CID43132780
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESNc1cccc(Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H11F3N2/c14-13(15,16)9-3-1-5-11(7-9)18-12-6-2-4-10(17)8-12/h1-8,18H,17H2
InChIKeyDONFPAQSRAQSRO-UHFFFAOYSA-N
XLogP4.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 54.03
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

CID 9212
CID 9212
CID 14569
CID 14569
CID 12109
CID 12109
CID 69293
CID 69293
CID 222281
CID 222281
CID 265996
CID 265996
CID 685629
CID 685629
CID 7548
CID 7548
CID 3729763
CID 3729763
CID 913402
CID 913402
CID 345432
CID 345432
CID 694780
CID 694780

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine (CID 43132780) is 3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine is Nc1cccc(Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The InChIKey is DONFPAQSRAQSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c14-13(15,16)9-3-1-5-11(7-9)18-12-6-2-4-10(17)8-12/h1-8,18H,17H2.
What are the key properties of 3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine has a molecular weight of 252.24 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 43132780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).