5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine

C12H18F3NO — CID 153231799

IUPAC5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine
SMILESCC(CCCC1C=CC=CC1)NOC(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-10(16-17-12(13,14)15)6-5-9-11-7-3-2-4-8-11/h2-4,7,10-11,16H,5-6,8-9H2,1H3
InChIKeyWPSBQONMKXHRCQ-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.72
Rot. Bonds6

About 5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine

5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine (PubChem CID 153231799) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine.

Molecular Properties

Compound Name5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine
PubChem CID153231799
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine
SMILESCC(CCCC1C=CC=CC1)NOC(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-10(16-17-12(13,14)15)6-5-9-11-7-3-2-4-8-11/h2-4,7,10-11,16H,5-6,8-9H2,1H3
InChIKeyWPSBQONMKXHRCQ-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine?
The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine (CID 153231799) is 5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine.
What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine?
The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine is CC(CCCC1C=CC=CC1)NOC(F)(F)F.
What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine?
The InChIKey is WPSBQONMKXHRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-10(16-17-12(13,14)15)6-5-9-11-7-3-2-4-8-11/h2-4,7,10-11,16H,5-6,8-9H2,1H3.
What are the key properties of 5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine?
5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine has a molecular weight of 249.28 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-2,4-dien-1-yl-N-(trifluoromethoxy)pentan-2-amine is sourced from PubChem (CID 153231799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).