2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile

C10H7ClF3NO — CID 84803783

IUPAC2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1c(Cl)cc(CC#N)cc1C(F)(F)F
InChIInChI=1S/C10H7ClF3NO/c1-16-9-7(10(12,13)14)4-6(2-3-15)5-8(9)11/h4-5H,2H2,1H3
InChIKeySJSPKLKWIWBWLF-UHFFFAOYSA-N
MW249.62 g/mol
LogP3.43
Rot. Bonds2

About 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile

2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 84803783) has the molecular formula C10H7ClF3NO and a molecular weight of 249.62 g/mol. Its IUPAC name is 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile
PubChem CID84803783
Molecular FormulaC10H7ClF3NO
Molecular Weight249.62 g/mol
Exact Mass249.02
IUPAC Name2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1c(Cl)cc(CC#N)cc1C(F)(F)F
InChIInChI=1S/C10H7ClF3NO/c1-16-9-7(10(12,13)14)4-6(2-3-15)5-8(9)11/h4-5H,2H2,1H3
InChIKeySJSPKLKWIWBWLF-UHFFFAOYSA-N
XLogP3.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile (CID 84803783) is 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile is COc1c(Cl)cc(CC#N)cc1C(F)(F)F.
What is the InChIKey of 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is SJSPKLKWIWBWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO/c1-16-9-7(10(12,13)14)4-6(2-3-15)5-8(9)11/h4-5H,2H2,1H3.
What are the key properties of 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile?
2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 249.62 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 84803783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).