(1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile

C11H8F6N2O — CID 171983575

IUPAC(1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile
SMILESCOC1=CC[C@](C#N)(C(F)(F)F)[C@@](C#N)(C(F)(F)F)C1
InChIInChI=1S/C11H8F6N2O/c1-20-7-2-3-8(5-18,10(12,13)14)9(4-7,6-19)11(15,16)17/h2H,3-4H2,1H3/t8-,9-/m1/s1
InChIKeyKDEFXCDPLKVWPI-RKDXNWHRSA-N
MW298.19 g/mol
LogP3.46
Rot. Bonds1

About (1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile

(1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile (PubChem CID 171983575) has the molecular formula C11H8F6N2O and a molecular weight of 298.19 g/mol. Its IUPAC name is (1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile.

Molecular Properties

Compound Name(1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile
PubChem CID171983575
Molecular FormulaC11H8F6N2O
Molecular Weight298.19 g/mol
Exact Mass298.05
IUPAC Name(1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile
SMILESCOC1=CC[C@](C#N)(C(F)(F)F)[C@@](C#N)(C(F)(F)F)C1
InChIInChI=1S/C11H8F6N2O/c1-20-7-2-3-8(5-18,10(12,13)14)9(4-7,6-19)11(15,16)17/h2H,3-4H2,1H3/t8-,9-/m1/s1
InChIKeyKDEFXCDPLKVWPI-RKDXNWHRSA-N
XLogP3.46
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile?
The IUPAC name of (1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile (CID 171983575) is (1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile.
What is the SMILES notation for (1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile?
The canonical SMILES for (1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile is COC1=CC[C@](C#N)(C(F)(F)F)[C@@](C#N)(C(F)(F)F)C1.
What is the InChIKey of (1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile?
The InChIKey is KDEFXCDPLKVWPI-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H8F6N2O/c1-20-7-2-3-8(5-18,10(12,13)14)9(4-7,6-19)11(15,16)17/h2H,3-4H2,1H3/t8-,9-/m1/s1.
What are the key properties of (1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile?
(1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile has a molecular weight of 298.19 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-4-methoxy-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile is sourced from PubChem (CID 171983575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).