3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine

C14H13F3N2O2 — CID 89404596

IUPAC3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine
SMILESCOc1ccc(-c2cc(OC(F)(F)F)cc(N)c2N)cc1
InChIInChI=1S/C14H13F3N2O2/c1-20-9-4-2-8(3-5-9)11-6-10(21-14(15,16)17)7-12(18)13(11)19/h2-7H,18-19H2,1H3
InChIKeySRPCJICSESYNRK-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.43
Rot. Bonds3

About 3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine

3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine (PubChem CID 89404596) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine
PubChem CID89404596
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine
SMILESCOc1ccc(-c2cc(OC(F)(F)F)cc(N)c2N)cc1
InChIInChI=1S/C14H13F3N2O2/c1-20-9-4-2-8(3-5-9)11-6-10(21-14(15,16)17)7-12(18)13(11)19/h2-7H,18-19H2,1H3
InChIKeySRPCJICSESYNRK-UHFFFAOYSA-N
XLogP3.43
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine 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

2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
4-methoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 156613139
2-(4-fluorophenyl)-5-(trifluoromethoxy)aniline
CID 146015322
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185
3-amino-6-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 168825593
4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline
CID 119006097
2-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethoxy)aniline
CID 172676520
6-methoxy-5-[4-(trifluoromethoxy)phenyl]pyridin-3-amine
CID 133086741
1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene
CID 171367745
3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine
CID 118807866
1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene
CID 175670464
5-chloro-2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171916719

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine?
The IUPAC name of 3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine (CID 89404596) is 3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine?
The canonical SMILES for 3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine is COc1ccc(-c2cc(OC(F)(F)F)cc(N)c2N)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine?
The InChIKey is SRPCJICSESYNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-20-9-4-2-8(3-5-9)11-6-10(21-14(15,16)17)7-12(18)13(11)19/h2-7H,18-19H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine?
3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine has a molecular weight of 298.26 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine is sourced from PubChem (CID 89404596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).