(5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

C8H6F3NO2 — CID 102381647

IUPAC(5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(C(F)(F)F)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)5-2-1-4(3-12)6(13)7(5)14/h1-2,6-7,13-14H/t6-,7+/m1/s1
InChIKeyGJGMHCYADLSPDP-RQJHMYQMSA-N
MW205.13 g/mol
LogP0.66
Rot. Bonds

About (5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

(5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 102381647) has the molecular formula C8H6F3NO2 and a molecular weight of 205.13 g/mol. Its IUPAC name is (5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name(5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID102381647
Molecular FormulaC8H6F3NO2
Molecular Weight205.13 g/mol
Exact Mass205.04
IUPAC Name(5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(C(F)(F)F)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)5-2-1-4(3-12)6(13)7(5)14/h1-2,6-7,13-14H/t6-,7+/m1/s1
InChIKeyGJGMHCYADLSPDP-RQJHMYQMSA-N
XLogP0.66
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of (5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (CID 102381647) is (5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for (5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for (5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=C(C(F)(F)F)[C@H](O)[C@@H]1O.
What is the InChIKey of (5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is GJGMHCYADLSPDP-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H6F3NO2/c9-8(10,11)5-2-1-4(3-12)6(13)7(5)14/h1-2,6-7,13-14H/t6-,7+/m1/s1.
What are the key properties of (5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
(5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 205.13 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 102381647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).