methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate

C11H7ClF3NO2 — CID 171030003

IUPACmethyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)c(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF3NO2/c1-18-10(17)4-6-2-8(11(13,14)15)7(5-16)9(12)3-6/h2-3H,4H2,1H3
InChIKeyALSYAMDNOWJGOE-UHFFFAOYSA-N
MW277.63 g/mol
LogP2.95
Rot. Bonds2

About methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate

methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate (PubChem CID 171030003) has the molecular formula C11H7ClF3NO2 and a molecular weight of 277.63 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate
PubChem CID171030003
Molecular FormulaC11H7ClF3NO2
Molecular Weight277.63 g/mol
Exact Mass277.01
IUPAC Namemethyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)c(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF3NO2/c1-18-10(17)4-6-2-8(11(13,14)15)7(5-16)9(12)3-6/h2-3H,4H2,1H3
InChIKeyALSYAMDNOWJGOE-UHFFFAOYSA-N
XLogP2.95
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-cyano-3-formyl-5-(trifluoromethyl)phenyl]acetate
CID 134658297
methyl 2-[4-iodo-3,5-bis(trifluoromethyl)phenyl]acetate
CID 134638468
methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate
CID 134646245
methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134635188
methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
CID 134658174
methyl 2-[3-(chloromethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134635019
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
methyl 2-(3-bromo-4-cyano-5-fluorophenyl)acetate
CID 131402010
methyl 2-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]acetate
CID 171029998
methyl 2-[6-cyano-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097360
methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134634220

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate (CID 171030003) is methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1cc(Cl)c(C#N)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is ALSYAMDNOWJGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO2/c1-18-10(17)4-6-2-8(11(13,14)15)7(5-16)9(12)3-6/h2-3H,4H2,1H3.
What are the key properties of methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate?
methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 277.63 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 171030003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).