3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile

C16H13Cl2NO2 — CID 102668673

IUPAC3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
SMILESC[C@@H](O)c1cc(Cl)ccc1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H13Cl2NO2/c1-10(20)14-7-13(17)4-5-16(14)21-9-12-3-2-11(8-19)6-15(12)18/h2-7,10,20H,9H2,1H3/t10-/m1/s1
InChIKeyXLBWEWRDGOPZBE-SNVBAGLBSA-N
MW322.19 g/mol
LogP4.50
Rot. Bonds4

About 3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile

3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile (PubChem CID 102668673) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
PubChem CID102668673
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
SMILESC[C@@H](O)c1cc(Cl)ccc1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H13Cl2NO2/c1-10(20)14-7-13(17)4-5-16(14)21-9-12-3-2-11(8-19)6-15(12)18/h2-7,10,20H,9H2,1H3/t10-/m1/s1
InChIKeyXLBWEWRDGOPZBE-SNVBAGLBSA-N
XLogP4.50
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102668674
4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102668663
(1S)-1-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]ethanol
CID 78944605
3-(1-chlorobutyl)-4-[(2,4-dichlorophenyl)methoxy]benzonitrile
CID 19857946
3-[(2,4-dichlorophenyl)methoxy]-4-(1-hydroxybutyl)benzonitrile
CID 19857944
(1S)-1-[5-bromo-2-[(4-bromo-2-chlorophenyl)methoxy]phenyl]ethanol
CID 104862353
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663705
1-[2-[(2-chloro-4-methylphenyl)methoxy]-5-methylphenyl]ethanol
CID 106864318
4-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
CID 102663354
3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
CID 102665829
(1R)-1-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]ethanol
CID 63364498
1-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-chlorophenyl]ethanol
CID 62074774

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile (CID 102668673) is 3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile is C[C@@H](O)c1cc(Cl)ccc1OCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The InChIKey is XLBWEWRDGOPZBE-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c1-10(20)14-7-13(17)4-5-16(14)21-9-12-3-2-11(8-19)6-15(12)18/h2-7,10,20H,9H2,1H3/t10-/m1/s1.
What are the key properties of 3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile has a molecular weight of 322.19 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 102668673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).