[4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine

C9H12F3NO — CID 67926727

IUPAC[4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine
SMILESCOC1=CCC(CN)(C(F)(F)F)C=C1
InChIInChI=1S/C9H12F3NO/c1-14-7-2-4-8(6-13,5-3-7)9(10,11)12/h2-4H,5-6,13H2,1H3
InChIKeyYBAFMAYSAKHUBQ-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.98
Rot. Bonds2

About [4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine

[4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine (PubChem CID 67926727) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is [4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine.

Molecular Properties

Compound Name[4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine
PubChem CID67926727
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name[4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine
SMILESCOC1=CCC(CN)(C(F)(F)F)C=C1
InChIInChI=1S/C9H12F3NO/c1-14-7-2-4-8(6-13,5-3-7)9(10,11)12/h2-4H,5-6,13H2,1H3
InChIKeyYBAFMAYSAKHUBQ-UHFFFAOYSA-N
XLogP1.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine?
The IUPAC name of [4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine (CID 67926727) is [4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine.
What is the SMILES notation for [4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine?
The canonical SMILES for [4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine is COC1=CCC(CN)(C(F)(F)F)C=C1.
What is the InChIKey of [4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine?
The InChIKey is YBAFMAYSAKHUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-14-7-2-4-8(6-13,5-3-7)9(10,11)12/h2-4H,5-6,13H2,1H3.
What are the key properties of [4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine?
[4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine has a molecular weight of 207.19 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine is sourced from PubChem (CID 67926727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).