[5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine

C9H12F3NO — CID 162566366

IUPAC[5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine
SMILESCC1=C(OC(F)(F)F)C=CC(CN)C1
InChIInChI=1S/C9H12F3NO/c1-6-4-7(5-13)2-3-8(6)14-9(10,11)12/h2-3,7H,4-5,13H2,1H3
InChIKeyUXASZYWGFWTJRD-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.33
Rot. Bonds2

About [5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine

[5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine (PubChem CID 162566366) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is [5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine.

Molecular Properties

Compound Name[5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine
PubChem CID162566366
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name[5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine
SMILESCC1=C(OC(F)(F)F)C=CC(CN)C1
InChIInChI=1S/C9H12F3NO/c1-6-4-7(5-13)2-3-8(6)14-9(10,11)12/h2-3,7H,4-5,13H2,1H3
InChIKeyUXASZYWGFWTJRD-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine?
The IUPAC name of [5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine (CID 162566366) is [5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine.
What is the SMILES notation for [5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine?
The canonical SMILES for [5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine is CC1=C(OC(F)(F)F)C=CC(CN)C1.
What is the InChIKey of [5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine?
The InChIKey is UXASZYWGFWTJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-6-4-7(5-13)2-3-8(6)14-9(10,11)12/h2-3,7H,4-5,13H2,1H3.
What are the key properties of [5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine?
[5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine has a molecular weight of 207.19 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine is sourced from PubChem (CID 162566366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).