4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

C20H25FN2O2 — CID 11702931

IUPAC4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
SMILESCN(C)CCC[C@](O)(C1=CCC(F)C=C1)c1ccc(C#N)cc1CO
InChIInChI=1S/C20H25FN2O2/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h4-7,9,12,18,24-25H,3,8,10-11,14H2,1-2H3/t18?,20-/m0/s1
InChIKeyZYLRTNGLLVBYCQ-IJHRGXPZSA-N
MW344.43 g/mol
LogP2.80
Rot. Bonds7

About 4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (PubChem CID 11702931) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
PubChem CID11702931
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
SMILESCN(C)CCC[C@](O)(C1=CCC(F)C=C1)c1ccc(C#N)cc1CO
InChIInChI=1S/C20H25FN2O2/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h4-7,9,12,18,24-25H,3,8,10-11,14H2,1-2H3/t18?,20-/m0/s1
InChIKeyZYLRTNGLLVBYCQ-IJHRGXPZSA-N
XLogP2.80
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile with MolForge

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Related Compounds

4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 76965636
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
CID 170329123
4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile
CID 91383759
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate
CID 67006046
CID 174593138
CID 174593138
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate
CID 142744275
[4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride
CID 175673505
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
CID 67006069
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
CID 174662850
4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene
CID 143923918
4-[4-(dimethylamino)butanoyl]-3-(hydroxymethyl)benzonitrile
CID 121230749
[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
CID 142841206

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
The IUPAC name of 4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (CID 11702931) is 4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
The canonical SMILES for 4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile is CN(C)CCC[C@](O)(C1=CCC(F)C=C1)c1ccc(C#N)cc1CO.
What is the InChIKey of 4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
The InChIKey is ZYLRTNGLLVBYCQ-IJHRGXPZSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h4-7,9,12,18,24-25H,3,8,10-11,14H2,1-2H3/t18?,20-/m0/s1.
What are the key properties of 4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile has a molecular weight of 344.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 11702931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).