[5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine

C13H18F3NO — CID 162566377

IUPAC[5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine
SMILESCC1CC=CC(CN)=CC=C1OCCC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-10-3-2-4-11(9-17)5-6-12(10)18-8-7-13(14,15)16/h2,4-6,10H,3,7-9,17H2,1H3
InChIKeyRWIJTNSZCVEPKG-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.32
Rot. Bonds4

About [5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine

[5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine (PubChem CID 162566377) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is [5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine.

Molecular Properties

Compound Name[5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine
PubChem CID162566377
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name[5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine
SMILESCC1CC=CC(CN)=CC=C1OCCC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-10-3-2-4-11(9-17)5-6-12(10)18-8-7-13(14,15)16/h2,4-6,10H,3,7-9,17H2,1H3
InChIKeyRWIJTNSZCVEPKG-UHFFFAOYSA-N
XLogP3.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine?
The IUPAC name of [5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine (CID 162566377) is [5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine.
What is the SMILES notation for [5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine?
The canonical SMILES for [5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine is CC1CC=CC(CN)=CC=C1OCCC(F)(F)F.
What is the InChIKey of [5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine?
The InChIKey is RWIJTNSZCVEPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-10-3-2-4-11(9-17)5-6-12(10)18-8-7-13(14,15)16/h2,4-6,10H,3,7-9,17H2,1H3.
What are the key properties of [5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine?
[5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine has a molecular weight of 261.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-(3,3,3-trifluoropropoxy)cycloocta-1,3,7-trien-1-yl]methanamine is sourced from PubChem (CID 162566377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).