2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile

C10H10F3NO — CID 97170427

IUPAC2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile
SMILESCO[C@]1(C(F)(F)F)C=CC=C[C@H]1CC#N
InChIInChI=1S/C10H10F3NO/c1-15-9(10(11,12)13)6-3-2-4-8(9)5-7-14/h2-4,6,8H,5H2,1H3/t8-,9+/m0/s1
InChIKeyJXQZTVJRBSOUNR-DTWKUNHWSA-N
MW217.19 g/mol
LogP2.59
Rot. Bonds2

About 2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile

2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile (PubChem CID 97170427) has the molecular formula C10H10F3NO and a molecular weight of 217.19 g/mol. Its IUPAC name is 2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile
PubChem CID97170427
Molecular FormulaC10H10F3NO
Molecular Weight217.19 g/mol
Exact Mass217.07
IUPAC Name2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile
SMILESCO[C@]1(C(F)(F)F)C=CC=C[C@H]1CC#N
InChIInChI=1S/C10H10F3NO/c1-15-9(10(11,12)13)6-3-2-4-8(9)5-7-14/h2-4,6,8H,5H2,1H3/t8-,9+/m0/s1
InChIKeyJXQZTVJRBSOUNR-DTWKUNHWSA-N
XLogP2.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile?
The IUPAC name of 2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile (CID 97170427) is 2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile is CO[C@]1(C(F)(F)F)C=CC=C[C@H]1CC#N.
What is the InChIKey of 2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile?
The InChIKey is JXQZTVJRBSOUNR-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H10F3NO/c1-15-9(10(11,12)13)6-3-2-4-8(9)5-7-14/h2-4,6,8H,5H2,1H3/t8-,9+/m0/s1.
What are the key properties of 2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile?
2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile has a molecular weight of 217.19 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile is sourced from PubChem (CID 97170427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).