methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate

C11H10ClF3O2 — CID 165488514

IUPACmethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H10ClF3O2/c1-17-10(16)5-3-7-2-4-8(9(12)6-7)11(13,14)15/h2,4,6H,3,5H2,1H3
InChIKeyJQIGCBLAFMDCQM-UHFFFAOYSA-N
MW266.65 g/mol
LogP3.46
Rot. Bonds3

About methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate

methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 165488514) has the molecular formula C11H10ClF3O2 and a molecular weight of 266.65 g/mol. Its IUPAC name is methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
PubChem CID165488514
Molecular FormulaC11H10ClF3O2
Molecular Weight266.65 g/mol
Exact Mass266.03
IUPAC Namemethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H10ClF3O2/c1-17-10(16)5-3-7-2-4-8(9(12)6-7)11(13,14)15/h2,4,6H,3,5H2,1H3
InChIKeyJQIGCBLAFMDCQM-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.65
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171238216
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171251442
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]formamide
CID 145433545
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171251443
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate
CID 63949541
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816247

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate (CID 165488514) is methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate is COC(=O)CCc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is JQIGCBLAFMDCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2/c1-17-10(16)5-3-7-2-4-8(9(12)6-7)11(13,14)15/h2,4,6H,3,5H2,1H3.
What are the key properties of methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate?
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 266.65 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 165488514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).