(2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile

C12H14FNO2 — CID 142407602

IUPAC(2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CC[C@H](F)OC21
InChIInChI=1S/C12H14FNO2/c1-12(2)10(15)8(6-14)5-7-3-4-9(13)16-11(7)12/h5,7,9,11H,3-4H2,1-2H3/t7?,9-,11?/m1/s1
InChIKeyBEEYTEWYHCVEPW-PUDKOPFASA-N
MW223.25 g/mol
LogP2.14
Rot. Bonds

About (2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile

(2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile (PubChem CID 142407602) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile.

Molecular Properties

Compound Name(2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile
PubChem CID142407602
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CC[C@H](F)OC21
InChIInChI=1S/C12H14FNO2/c1-12(2)10(15)8(6-14)5-7-3-4-9(13)16-11(7)12/h5,7,9,11H,3-4H2,1-2H3/t7?,9-,11?/m1/s1
InChIKeyBEEYTEWYHCVEPW-PUDKOPFASA-N
XLogP2.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile?
The IUPAC name of (2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile (CID 142407602) is (2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile.
What is the SMILES notation for (2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile?
The canonical SMILES for (2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile is CC1(C)C(=O)C(C#N)=CC2CC[C@H](F)OC21.
What is the InChIKey of (2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile?
The InChIKey is BEEYTEWYHCVEPW-PUDKOPFASA-N. The full InChI is InChI=1S/C12H14FNO2/c1-12(2)10(15)8(6-14)5-7-3-4-9(13)16-11(7)12/h5,7,9,11H,3-4H2,1-2H3/t7?,9-,11?/m1/s1.
What are the key properties of (2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile?
(2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile has a molecular weight of 223.25 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile is sourced from PubChem (CID 142407602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).