4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine

C7H6F3NO — CID 176524315

IUPAC4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine
SMILESNC1=C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h3-4H,1,11H2
InChIKeySNDPMOUUHCIHGE-UHFFFAOYSA-N
MW177.12 g/mol
LogP1.81
Rot. Bonds1

About 4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine

4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine (PubChem CID 176524315) has the molecular formula C7H6F3NO and a molecular weight of 177.12 g/mol. Its IUPAC name is 4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine.

Molecular Properties

Compound Name4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine
PubChem CID176524315
Molecular FormulaC7H6F3NO
Molecular Weight177.12 g/mol
Exact Mass177.04
IUPAC Name4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine
SMILESNC1=C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h3-4H,1,11H2
InChIKeySNDPMOUUHCIHGE-UHFFFAOYSA-N
XLogP1.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.12
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Trifluoromethoxy)cyclohexa-1,3-dien-1-amine
CID 143073553
3-(Difluoromethoxy)cyclohexa-1,3-dien-1-amine
CID 163539633
4-(Trifluoromethoxy)cyclohepta-1,3,5-trien-1-amine
CID 143062481
5-(Trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine
CID 176524313

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine?
The IUPAC name of 4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine (CID 176524315) is 4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine.
What is the SMILES notation for 4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine?
The canonical SMILES for 4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine is NC1=C=CC(OC(F)(F)F)=CC1.
What is the InChIKey of 4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine?
The InChIKey is SNDPMOUUHCIHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h3-4H,1,11H2.
What are the key properties of 4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine?
4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine has a molecular weight of 177.12 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)cyclohexa-1,2,4-trien-1-amine is sourced from PubChem (CID 176524315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).