4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile

C21H18FNO2 — CID 170095123

IUPAC4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
SMILESC[C@]1(c2ccc(C#N)cc2F)Oc2cccc(C3=CCCCC3)c2O1
InChIInChI=1S/C21H18FNO2/c1-21(17-11-10-14(13-23)12-18(17)22)24-19-9-5-8-16(20(19)25-21)15-6-3-2-4-7-15/h5-6,8-12H,2-4,7H2,1H3/t21-/m0/s1
InChIKeyTWYUEJLRKHXSKI-NRFANRHFSA-N
MW335.38 g/mol
LogP5.30
Rot. Bonds2

About 4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile

4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile (PubChem CID 170095123) has the molecular formula C21H18FNO2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
PubChem CID170095123
Molecular FormulaC21H18FNO2
Molecular Weight335.38 g/mol
Exact Mass335.13
IUPAC Name4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
SMILESC[C@]1(c2ccc(C#N)cc2F)Oc2cccc(C3=CCCCC3)c2O1
InChIInChI=1S/C21H18FNO2/c1-21(17-11-10-14(13-23)12-18(17)22)24-19-9-5-8-16(20(19)25-21)15-6-3-2-4-7-15/h5-6,8-12H,2-4,7H2,1H3/t21-/m0/s1
InChIKeyTWYUEJLRKHXSKI-NRFANRHFSA-N
XLogP5.30
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.38
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine
CID 166782146
2-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methylthieno[2,3-d]imidazole-5-carboxylic acid
CID 170096082
4-[4-(2-azabicyclo[6.1.0]nonan-5-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
CID 169160308
2-[[4-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 168854883
5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid
CID 168854841
2-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 168854878
2-(4-chloro-2-fluorophenyl)-4-fluoro-2-methyl-1,3-benzodioxole
CID 169090437
4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole
CID 155627039
3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 175721802
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole
CID 168854895
2-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 167137630
2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid
CID 166020837

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile (CID 170095123) is 4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile is C[C@]1(c2ccc(C#N)cc2F)Oc2cccc(C3=CCCCC3)c2O1.
What is the InChIKey of 4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
The InChIKey is TWYUEJLRKHXSKI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18FNO2/c1-21(17-11-10-14(13-23)12-18(17)22)24-19-9-5-8-16(20(19)25-21)15-6-3-2-4-7-15/h5-6,8-12H,2-4,7H2,1H3/t21-/m0/s1.
What are the key properties of 4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile has a molecular weight of 335.38 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 170095123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).