6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine

C14H12F6N2 — CID 87814236

IUPAC6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(c2cccc(C(F)(F)F)c2)=CC1C(F)(F)F
InChIInChI=1S/C14H12F6N2/c15-13(16,17)10-3-1-2-8(6-10)9-4-5-12(21,22)11(7-9)14(18,19)20/h1-7,11H,21-22H2
InChIKeyGDJMOQVSTNONDW-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.45
Rot. Bonds1

About 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine

6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine (PubChem CID 87814236) has the molecular formula C14H12F6N2 and a molecular weight of 322.25 g/mol. Its IUPAC name is 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine
PubChem CID87814236
Molecular FormulaC14H12F6N2
Molecular Weight322.25 g/mol
Exact Mass322.09
IUPAC Name6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(c2cccc(C(F)(F)F)c2)=CC1C(F)(F)F
InChIInChI=1S/C14H12F6N2/c15-13(16,17)10-3-1-2-8(6-10)9-4-5-12(21,22)11(7-9)14(18,19)20/h1-7,11H,21-22H2
InChIKeyGDJMOQVSTNONDW-UHFFFAOYSA-N
XLogP3.45
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine
CID 175005463
4-bromo-5-[3-(trifluoromethyl)phenyl]-1,2-oxazol-3-amine
CID 79557110
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739
[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;dihydrochloride
CID 171365585
5-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-amine
CID 105485175
5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 24729811
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029
2-[3-(trifluoromethyl)phenyl]pyridin-3-ol
CID 53218025
5-[3-(trifluoromethyl)phenyl]pyridazin-4-amine
CID 117127400
5-[3-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 20567072
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridin-3-ol
CID 133092048
1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene
CID 134617400

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine (CID 87814236) is 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine is NC1(N)C=CC(c2cccc(C(F)(F)F)c2)=CC1C(F)(F)F.
What is the InChIKey of 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine?
The InChIKey is GDJMOQVSTNONDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N2/c15-13(16,17)10-3-1-2-8(6-10)9-4-5-12(21,22)11(7-9)14(18,19)20/h1-7,11H,21-22H2.
What are the key properties of 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine?
6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine has a molecular weight of 322.25 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 87814236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).