2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile

C10H9ClFNO — CID 130135021

IUPAC2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile
SMILESCOc1c(F)cc(C(C)C#N)cc1Cl
InChIInChI=1S/C10H9ClFNO/c1-6(5-13)7-3-8(11)10(14-2)9(12)4-7/h3-4,6H,1-2H3
InChIKeySMJLOVMTUZZHAR-UHFFFAOYSA-N
MW213.64 g/mol
LogP3.11
Rot. Bonds2

About 2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile

2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile (PubChem CID 130135021) has the molecular formula C10H9ClFNO and a molecular weight of 213.64 g/mol. Its IUPAC name is 2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile
PubChem CID130135021
Molecular FormulaC10H9ClFNO
Molecular Weight213.64 g/mol
Exact Mass213.04
IUPAC Name2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile
SMILESCOc1c(F)cc(C(C)C#N)cc1Cl
InChIInChI=1S/C10H9ClFNO/c1-6(5-13)7-3-8(11)10(14-2)9(12)4-7/h3-4,6H,1-2H3
InChIKeySMJLOVMTUZZHAR-UHFFFAOYSA-N
XLogP3.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile
CID 84781012
2-(3,5-difluoro-2-methoxyphenyl)propanenitrile
CID 84774139
1-(3-chloro-5-fluoro-4-methoxyphenyl)propan-2-amine
CID 117310361
2-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
CID 84808824
2-(3-fluoro-5-propan-2-ylphenyl)propanenitrile
CID 84771980
N-(3-chloro-5-fluoro-4-methoxyphenyl)formamide
CID 168654188
2-(3-chloro-2-fluoro-6-methoxyphenyl)propanenitrile
CID 84783015
1-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]ethanamine
CID 84680949
2-(2,5-difluoro-4-methoxyphenyl)propanenitrile
CID 83699160
1-chloro-5-fluoro-4-methoxy-2-methyl-3-propan-2-ylbenzene
CID 130224423
1-(3,5-dichloro-4-methoxyphenyl)propane-1,2-diol
CID 85213872
1,5-dichloro-3-fluoro-2-propan-2-yloxybenzene
CID 125116033

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile?
The IUPAC name of 2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile (CID 130135021) is 2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile.
What is the SMILES notation for 2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile?
The canonical SMILES for 2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile is COc1c(F)cc(C(C)C#N)cc1Cl.
What is the InChIKey of 2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile?
The InChIKey is SMJLOVMTUZZHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO/c1-6(5-13)7-3-8(11)10(14-2)9(12)4-7/h3-4,6H,1-2H3.
What are the key properties of 2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile?
2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile has a molecular weight of 213.64 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluoro-4-methoxyphenyl)propanenitrile is sourced from PubChem (CID 130135021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).