CID 174593138

C20H23FNO2Sn — CID 174593138

IUPAC—
SMILESC[Sn](C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO
InChIInChI=1S/C18H17FNO2.2CH3.Sn/c1-2-9-18(22,15-4-6-16(19)7-5-15)17-8-3-13(11-20)10-14(17)12-21;;;/h3-8,10,21-22H,1-2,9,12H2;2*1H3;/t18-;;;/m0.../s1
InChIKeyIFZMFRGKBLTXIL-LPECGTQYSA-N
MW447.12 g/mol
LogP3.96
Rot. Bonds7

About CID 174593138

CID 174593138 (PubChem CID 174593138) has the molecular formula C20H23FNO2Sn and a molecular weight of 447.12 g/mol.

Molecular Properties

Compound NameCID 174593138
PubChem CID174593138
Molecular FormulaC20H23FNO2Sn
Molecular Weight447.12 g/mol
Exact Mass448.07
IUPAC Name—
SMILESC[Sn](C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO
InChIInChI=1S/C18H17FNO2.2CH3.Sn/c1-2-9-18(22,15-4-6-16(19)7-5-15)17-8-3-13(11-20)10-14(17)12-21;;;/h3-8,10,21-22H,1-2,9,12H2;2*1H3;/t18-;;;/m0.../s1
InChIKeyIFZMFRGKBLTXIL-LPECGTQYSA-N
XLogP3.96
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.12
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride
CID 175673505
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
CID 170329123
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate
CID 142744275
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
CID 174662850
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
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
CID 67006069
4-[3-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzamide
CID 23599702
[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
CID 142841206
4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 11702931
4-(dimethylamino)-1-(2-ethyl-4-methylphenyl)-1-(4-fluorophenyl)butan-1-ol
CID 59994702

Frequently Asked Questions

What is the IUPAC name of CID 174593138?
The IUPAC name of CID 174593138 (CID 174593138) is not available.
What is the SMILES notation for CID 174593138?
The canonical SMILES for CID 174593138 is C[Sn](C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO.
What is the InChIKey of CID 174593138?
The InChIKey is IFZMFRGKBLTXIL-LPECGTQYSA-N. The full InChI is InChI=1S/C18H17FNO2.2CH3.Sn/c1-2-9-18(22,15-4-6-16(19)7-5-15)17-8-3-13(11-20)10-14(17)12-21;;;/h3-8,10,21-22H,1-2,9,12H2;2*1H3;/t18-;;;/m0.../s1.
What are the key properties of CID 174593138?
CID 174593138 has a molecular weight of 447.12 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174593138 is sourced from PubChem (CID 174593138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).