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

C13H20F3NO — CID 155743702

IUPAC(3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen
SMILESC[C@H](N[C@]1(C(F)(F)F)CCOC1)C1=CCCC=C1.[H][H]
InChIInChI=1S/C13H18F3NO.H2/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;1H/t10-,12+;/m0./s1
InChIKeyWNKBGRSLANOZHG-XOZOLZJESA-N
MW263.30 g/mol
LogP3.21
Rot. Bonds3

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

(3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen (PubChem CID 155743702) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen
PubChem CID155743702
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name(3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen
SMILESC[C@H](N[C@]1(C(F)(F)F)CCOC1)C1=CCCC=C1.[H][H]
InChIInChI=1S/C13H18F3NO.H2/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;1H/t10-,12+;/m0./s1
InChIKeyWNKBGRSLANOZHG-XOZOLZJESA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen?
The IUPAC name of (3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen (CID 155743702) is (3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen.
What is the SMILES notation for (3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen?
The canonical SMILES for (3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen is C[C@H](N[C@]1(C(F)(F)F)CCOC1)C1=CCCC=C1.[H][H].
What is the InChIKey of (3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen?
The InChIKey is WNKBGRSLANOZHG-XOZOLZJESA-N. The full InChI is InChI=1S/C13H18F3NO.H2/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;1H/t10-,12+;/m0./s1.
What are the key properties of (3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen?
(3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen has a molecular weight of 263.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]-3-(trifluoromethyl)oxolan-3-amine;molecular hydrogen is sourced from PubChem (CID 155743702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).