[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate

C14H11F3N2O2 — CID 178075073

IUPAC[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)9-2-1-3-12(6-9)21-13(20)8-4-10(18)7-11(19)5-8/h1-7H,18-19H2
InChIKeyWXTCMCPVMHWKIY-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.09
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate

[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate (PubChem CID 178075073) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
PubChem CID178075073
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)9-2-1-3-12(6-9)21-13(20)8-4-10(18)7-11(19)5-8/h1-7H,18-19H2
InChIKeyWXTCMCPVMHWKIY-UHFFFAOYSA-N
XLogP3.09
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine
CID 126478251
diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
[3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate
CID 91350693
[3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117218522
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate
CID 154390042
[3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate
CID 117213829
[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
CID 174436412
2-[3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823302

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate (CID 178075073) is [3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate?
The InChIKey is WXTCMCPVMHWKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-14(16,17)9-2-1-3-12(6-9)21-13(20)8-4-10(18)7-11(19)5-8/h1-7H,18-19H2.
What are the key properties of [3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate?
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate has a molecular weight of 296.25 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate is sourced from PubChem (CID 178075073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).