[4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine

C10H14F3NO — CID 162566004

IUPAC[4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine
SMILESCC1C=CC(CN)=CC1OCC(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-7-2-3-8(5-14)4-9(7)15-6-10(11,12)13/h2-4,7,9H,5-6,14H2,1H3
InChIKeyQQFOUHBCPXFWQF-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.02
Rot. Bonds3

About [4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine

[4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine (PubChem CID 162566004) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is [4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine
PubChem CID162566004
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name[4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine
SMILESCC1C=CC(CN)=CC1OCC(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-7-2-3-8(5-14)4-9(7)15-6-10(11,12)13/h2-4,7,9H,5-6,14H2,1H3
InChIKeyQQFOUHBCPXFWQF-UHFFFAOYSA-N
XLogP2.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine?
The IUPAC name of [4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine (CID 162566004) is [4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine.
What is the SMILES notation for [4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine?
The canonical SMILES for [4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine is CC1C=CC(CN)=CC1OCC(F)(F)F.
What is the InChIKey of [4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine?
The InChIKey is QQFOUHBCPXFWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-7-2-3-8(5-14)4-9(7)15-6-10(11,12)13/h2-4,7,9H,5-6,14H2,1H3.
What are the key properties of [4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine?
[4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine has a molecular weight of 221.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]methanamine is sourced from PubChem (CID 162566004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).