1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine

C11H16F3NO — CID 162581065

IUPAC1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine
SMILESCCC(N)C1=CCC(C)C(OC(F)(F)F)=C1
InChIInChI=1S/C11H16F3NO/c1-3-9(15)8-5-4-7(2)10(6-8)16-11(12,13)14/h5-7,9H,3-4,15H2,1-2H3
InChIKeyJQVLXPPQMUNMSP-UHFFFAOYSA-N
MW235.25 g/mol
LogP3.11
Rot. Bonds3

About 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine

1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine (PubChem CID 162581065) has the molecular formula C11H16F3NO and a molecular weight of 235.25 g/mol. Its IUPAC name is 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine.

Molecular Properties

Compound Name1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine
PubChem CID162581065
Molecular FormulaC11H16F3NO
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine
SMILESCCC(N)C1=CCC(C)C(OC(F)(F)F)=C1
InChIInChI=1S/C11H16F3NO/c1-3-9(15)8-5-4-7(2)10(6-8)16-11(12,13)14/h5-7,9H,3-4,15H2,1-2H3
InChIKeyJQVLXPPQMUNMSP-UHFFFAOYSA-N
XLogP3.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine?
The IUPAC name of 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine (CID 162581065) is 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine.
What is the SMILES notation for 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine?
The canonical SMILES for 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine is CCC(N)C1=CCC(C)C(OC(F)(F)F)=C1.
What is the InChIKey of 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine?
The InChIKey is JQVLXPPQMUNMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO/c1-3-9(15)8-5-4-7(2)10(6-8)16-11(12,13)14/h5-7,9H,3-4,15H2,1-2H3.
What are the key properties of 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine?
1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine has a molecular weight of 235.25 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]propan-1-amine is sourced from PubChem (CID 162581065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).