5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile

C9H5ClF3NO — CID 117343806

IUPAC5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C(F)(F)F)c(C#N)cc1Cl
InChIInChI=1S/C9H5ClF3NO/c1-15-8-3-6(9(11,12)13)5(4-14)2-7(8)10/h2-3H,1H3
InChIKeyNTLNPKIROSCMPR-UHFFFAOYSA-N
MW235.59 g/mol
LogP3.24
Rot. Bonds1

About 5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile

5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile (PubChem CID 117343806) has the molecular formula C9H5ClF3NO and a molecular weight of 235.59 g/mol. Its IUPAC name is 5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
PubChem CID117343806
Molecular FormulaC9H5ClF3NO
Molecular Weight235.59 g/mol
Exact Mass235.00
IUPAC Name5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C(F)(F)F)c(C#N)cc1Cl
InChIInChI=1S/C9H5ClF3NO/c1-15-8-3-6(9(11,12)13)5(4-14)2-7(8)10/h2-3H,1H3
InChIKeyNTLNPKIROSCMPR-UHFFFAOYSA-N
XLogP3.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.59
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117449217
4-cyano-2-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171026906
4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
CID 16756856
1-chloro-2-methoxy-4-methyl-5-(trifluoromethyl)benzene
CID 116964823
1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene
CID 171007479
5-chloro-4-methoxy-2-propan-2-ylbenzonitrile
CID 117299631
2-amino-4-chloro-5-methoxybenzonitrile
CID 130139412
4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile
CID 166584222
5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171023334
4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43364396
5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile
CID 130779292

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile (CID 117343806) is 5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile is COc1cc(C(F)(F)F)c(C#N)cc1Cl.
What is the InChIKey of 5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is NTLNPKIROSCMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO/c1-15-8-3-6(9(11,12)13)5(4-14)2-7(8)10/h2-3H,1H3.
What are the key properties of 5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile?
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 235.59 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 117343806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).