4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine

C7H7F4NO — CID 89214936

IUPAC4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(F)C(OC(F)(F)F)=C1
InChIInChI=1S/C7H7F4NO/c8-5-2-1-4(12)3-6(5)13-7(9,10)11/h1,3,5H,2,12H2
InChIKeyOYIBCSRNVNMSGI-UHFFFAOYSA-N
MW197.13 g/mol
LogP1.99
Rot. Bonds1

About 4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine

4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine (PubChem CID 89214936) has the molecular formula C7H7F4NO and a molecular weight of 197.13 g/mol. Its IUPAC name is 4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine
PubChem CID89214936
Molecular FormulaC7H7F4NO
Molecular Weight197.13 g/mol
Exact Mass197.05
IUPAC Name4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(F)C(OC(F)(F)F)=C1
InChIInChI=1S/C7H7F4NO/c8-5-2-1-4(12)3-6(5)13-7(9,10)11/h1,3,5H,2,12H2
InChIKeyOYIBCSRNVNMSGI-UHFFFAOYSA-N
XLogP1.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine (CID 89214936) is 4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine is NC1=CCC(F)C(OC(F)(F)F)=C1.
What is the InChIKey of 4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine?
The InChIKey is OYIBCSRNVNMSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F4NO/c8-5-2-1-4(12)3-6(5)13-7(9,10)11/h1,3,5H,2,12H2.
What are the key properties of 4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine?
4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine has a molecular weight of 197.13 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 89214936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).