3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine

C13H11F3N2O — CID 43245746

IUPAC3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C13H11F3N2O/c14-13(15,16)19-12-6-4-10(5-7-12)18-11-3-1-2-9(17)8-11/h1-8,18H,17H2
InChIKeyABFZCDLBRSGJJQ-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.91
Rot. Bonds3

About 3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine

3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine (PubChem CID 43245746) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine
PubChem CID43245746
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C13H11F3N2O/c14-13(15,16)19-12-6-4-10(5-7-12)18-11-3-1-2-9(17)8-11/h1-8,18H,17H2
InChIKeyABFZCDLBRSGJJQ-UHFFFAOYSA-N
XLogP3.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-diamine
CID 104532253
3-N-(4-methoxyphenyl)benzene-1,3-diamine
CID 22486418
2-methyl-4-N-[3-(trifluoromethoxy)phenyl]benzene-1,4-diamine
CID 43436320
3-N-[4-(methylamino)phenyl]benzene-1,3-diamine
CID 122513645
2-N-[3-(trifluoromethoxy)phenyl]pyridine-2,3-diamine
CID 29067513
1-N,2-N-bis[3-(trifluoromethoxy)phenyl]benzene-1,2-diamine
CID 19351987
3-N-(3,5-dimethoxyphenyl)benzene-1,3-diamine
CID 43132798
2,6-diphenyl-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 11531564
4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
CID 79915945
2,6-bis(3-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 11669393
1-(3-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]ethanol
CID 106695922

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine (CID 43245746) is 3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine is Nc1cccc(Nc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine?
The InChIKey is ABFZCDLBRSGJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c14-13(15,16)19-12-6-4-10(5-7-12)18-11-3-1-2-9(17)8-11/h1-8,18H,17H2.
What are the key properties of 3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine?
3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine has a molecular weight of 268.24 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 43245746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).