N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine

C13H18F3NO — CID 155743824

IUPACN-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine
SMILESC[C@H](NC1(C(F)(F)F)CCOC1)C1=CCCC=C1
InChIInChI=1S/C13H18F3NO/c1-10(11-5-3-2-4-6-11)17-12(13(14,15)16)7-8-18-9-12/h3,5-6,10,17H,2,4,7-9H2,1H3/t10-,12?/m0/s1
InChIKeyARLMXODPILJNRM-NUHJPDEHSA-N
MW261.29 g/mol
LogP2.96
Rot. Bonds3

About N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine

N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine (PubChem CID 155743824) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine
PubChem CID155743824
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC NameN-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine
SMILESC[C@H](NC1(C(F)(F)F)CCOC1)C1=CCCC=C1
InChIInChI=1S/C13H18F3NO/c1-10(11-5-3-2-4-6-11)17-12(13(14,15)16)7-8-18-9-12/h3,5-6,10,17H,2,4,7-9H2,1H3/t10-,12?/m0/s1
InChIKeyARLMXODPILJNRM-NUHJPDEHSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine?
The IUPAC name of N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine (CID 155743824) is N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine.
What is the SMILES notation for N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine?
The canonical SMILES for N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine is C[C@H](NC1(C(F)(F)F)CCOC1)C1=CCCC=C1.
What is the InChIKey of N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine?
The InChIKey is ARLMXODPILJNRM-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-10(11-5-3-2-4-6-11)17-12(13(14,15)16)7-8-18-9-12/h3,5-6,10,17H,2,4,7-9H2,1H3/t10-,12?/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine?
N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine has a molecular weight of 261.29 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine is sourced from PubChem (CID 155743824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).