(3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile

C17H14Cl2FNO2 — CID 58646959

IUPAC(3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile
SMILESCOc1c(C[C@H](O)CC#N)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl2FNO2/c1-23-17-10(8-12(22)5-6-21)7-11(20)9-13(17)16-14(18)3-2-4-15(16)19/h2-4,7,9,12,22H,5,8H2,1H3/t12-/m1/s1
InChIKeyVODUWSKFKAVBBS-GFCCVEGCSA-N
MW354.21 g/mol
LogP4.63
Rot. Bonds5

About (3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile

(3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile (PubChem CID 58646959) has the molecular formula C17H14Cl2FNO2 and a molecular weight of 354.21 g/mol. Its IUPAC name is (3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile.

Molecular Properties

Compound Name(3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile
PubChem CID58646959
Molecular FormulaC17H14Cl2FNO2
Molecular Weight354.21 g/mol
Exact Mass353.04
IUPAC Name(3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile
SMILESCOc1c(C[C@H](O)CC#N)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl2FNO2/c1-23-17-10(8-12(22)5-6-21)7-11(20)9-13(17)16-14(18)3-2-4-15(16)19/h2-4,7,9,12,22H,5,8H2,1H3/t12-/m1/s1
InChIKeyVODUWSKFKAVBBS-GFCCVEGCSA-N
XLogP4.63
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 58646945
CID 58646945
CID 58646947
CID 58646947
CID 58646956
CID 58646956
CID 58646961
CID 58646961
CID 58755015
CID 58755015
CID 59813990
CID 59813990
CID 59813992
CID 59813992
CID 59813993
CID 59813993
CID 68961782
CID 68961782
CID 69107985
CID 69107985
CID 69346041
CID 69346041
CID 69346688
CID 69346688

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile?
The IUPAC name of (3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile (CID 58646959) is (3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile.
What is the SMILES notation for (3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile?
The canonical SMILES for (3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile is COc1c(C[C@H](O)CC#N)cc(F)cc1-c1c(Cl)cccc1Cl.
What is the InChIKey of (3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile?
The InChIKey is VODUWSKFKAVBBS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H14Cl2FNO2/c1-23-17-10(8-12(22)5-6-21)7-11(20)9-13(17)16-14(18)3-2-4-15(16)19/h2-4,7,9,12,22H,5,8H2,1H3/t12-/m1/s1.
What are the key properties of (3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile?
(3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile has a molecular weight of 354.21 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-3-hydroxybutanenitrile is sourced from PubChem (CID 58646959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).