3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine

C14H12F6N2O2 — CID 138607506

IUPAC3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine
SMILESNC1(N)C=CC(c2ccccc2OC(F)(F)F)C(OC(F)(F)F)=C1
InChIInChI=1S/C14H12F6N2O2/c15-13(16,17)23-10-4-2-1-3-8(10)9-5-6-12(21,22)7-11(9)24-14(18,19)20/h1-7,9H,21-22H2
InChIKeyGGVFVFQSNSOPTI-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.27
Rot. Bonds3

About 3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine

3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine (PubChem CID 138607506) has the molecular formula C14H12F6N2O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine.

Molecular Properties

Compound Name3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine
PubChem CID138607506
Molecular FormulaC14H12F6N2O2
Molecular Weight354.25 g/mol
Exact Mass354.08
IUPAC Name3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine
SMILESNC1(N)C=CC(c2ccccc2OC(F)(F)F)C(OC(F)(F)F)=C1
InChIInChI=1S/C14H12F6N2O2/c15-13(16,17)23-10-4-2-1-3-8(10)9-5-6-12(21,22)7-11(9)24-14(18,19)20/h1-7,9H,21-22H2
InChIKeyGGVFVFQSNSOPTI-UHFFFAOYSA-N
XLogP3.27
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-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

N,2-dimethyl-3-[2-(trifluoromethoxy)phenyl]cyclopentan-1-amine
CID 64908104
(2R)-2-[2-(trifluoromethoxy)phenyl]oxirane
CID 83128862
2-[2-[2-(trifluoromethoxy)phenyl]cyclobutyl]pyridine
CID 173469072
1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine
CID 43150354
3-[2-(trifluoromethoxy)phenyl]cyclopentan-1-amine
CID 64505049
2,2-dimethyl-3-[2-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 81415007
[2-[2-(trifluoromethoxy)phenyl]cycloheptyl]methanamine
CID 81009543
2-amino-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydroimidazol-5-one
CID 82996740
2-(trifluoromethoxy)benzenethiolate
CID 6933712
4-[2-(trifluoromethoxy)phenyl]piperidine
CID 58808055
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
O-[2-(trifluoromethoxy)phenyl]hydroxylamine;hydrochloride
CID 162421871

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine?
The IUPAC name of 3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine (CID 138607506) is 3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine.
What is the SMILES notation for 3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine?
The canonical SMILES for 3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine is NC1(N)C=CC(c2ccccc2OC(F)(F)F)C(OC(F)(F)F)=C1.
What is the InChIKey of 3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine?
The InChIKey is GGVFVFQSNSOPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N2O2/c15-13(16,17)23-10-4-2-1-3-8(10)9-5-6-12(21,22)7-11(9)24-14(18,19)20/h1-7,9H,21-22H2.
What are the key properties of 3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine?
3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine has a molecular weight of 354.25 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,5-diene-1,1-diamine is sourced from PubChem (CID 138607506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).