(5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile

C8H8FN — CID 67968123

IUPAC(5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESC[C@@H]1C=CC(F)=C(C#N)C1
InChIInChI=1S/C8H8FN/c1-6-2-3-8(9)7(4-6)5-10/h2-3,6H,4H2,1H3/t6-/m1/s1
InChIKeyPVALTLXKLNWKRM-ZCFIWIBFSA-N
MW137.16 g/mol
LogP2.33
Rot. Bonds

About (5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile

(5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 67968123) has the molecular formula C8H8FN and a molecular weight of 137.16 g/mol. Its IUPAC name is (5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name(5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID67968123
Molecular FormulaC8H8FN
Molecular Weight137.16 g/mol
Exact Mass137.06
IUPAC Name(5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESC[C@@H]1C=CC(F)=C(C#N)C1
InChIInChI=1S/C8H8FN/c1-6-2-3-8(9)7(4-6)5-10/h2-3,6H,4H2,1H3/t6-/m1/s1
InChIKeyPVALTLXKLNWKRM-ZCFIWIBFSA-N
XLogP2.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.16
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of (5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile (CID 67968123) is (5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for (5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for (5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile is C[C@@H]1C=CC(F)=C(C#N)C1.
What is the InChIKey of (5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is PVALTLXKLNWKRM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H8FN/c1-6-2-3-8(9)7(4-6)5-10/h2-3,6H,4H2,1H3/t6-/m1/s1.
What are the key properties of (5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile?
(5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 137.16 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 67968123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).