(2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile

C17H14BrCl2NO — CID 129362493

IUPAC(2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile
SMILESN#C[C@@H](CCCOc1ccccc1Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14BrCl2NO/c18-15-5-1-2-6-17(15)22-9-3-4-12(11-21)14-8-7-13(19)10-16(14)20/h1-2,5-8,10,12H,3-4,9H2/t12-/m1/s1
InChIKeyMQZSQCYXSJBTEP-GFCCVEGCSA-N
MW399.12 g/mol
LogP6.22
Rot. Bonds6

About (2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile

(2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile (PubChem CID 129362493) has the molecular formula C17H14BrCl2NO and a molecular weight of 399.12 g/mol. Its IUPAC name is (2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile.

Molecular Properties

Compound Name(2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile
PubChem CID129362493
Molecular FormulaC17H14BrCl2NO
Molecular Weight399.12 g/mol
Exact Mass396.96
IUPAC Name(2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile
SMILESN#C[C@@H](CCCOc1ccccc1Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14BrCl2NO/c18-15-5-1-2-6-17(15)22-9-3-4-12(11-21)14-8-7-13(19)10-16(14)20/h1-2,5-8,10,12H,3-4,9H2/t12-/m1/s1
InChIKeyMQZSQCYXSJBTEP-GFCCVEGCSA-N
XLogP6.22
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.12
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-5-phenylpentanenitrile
CID 82137198
5-(2-fluorophenoxy)-2-(2-methoxyphenyl)pentanenitrile
CID 82137676
1-bromo-2-(3-chloropropoxy)benzene
CID 22048648
5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile
CID 82137230
(3R)-3-cyano-3-(2,4-dichlorophenyl)propanoic acid
CID 92982599
(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile
CID 125465890
1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine
CID 84752996
1-bromo-2-(4-ethylhexoxy)benzene
CID 141091967
2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
CID 43365975
2-(5-chloro-2-methoxyphenyl)-5-phenylpentanenitrile
CID 82137909
2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile
CID 23453819
2-(4-chloro-2-fluorophenyl)hexanenitrile
CID 56604891

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile?
The IUPAC name of (2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile (CID 129362493) is (2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile.
What is the SMILES notation for (2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile?
The canonical SMILES for (2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile is N#C[C@@H](CCCOc1ccccc1Br)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile?
The InChIKey is MQZSQCYXSJBTEP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H14BrCl2NO/c18-15-5-1-2-6-17(15)22-9-3-4-12(11-21)14-8-7-13(19)10-16(14)20/h1-2,5-8,10,12H,3-4,9H2/t12-/m1/s1.
What are the key properties of (2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile?
(2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile has a molecular weight of 399.12 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile is sourced from PubChem (CID 129362493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).