3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate

C13H14ClF3O2 — CID 18925981

IUPAC3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate
SMILESCC(C)CCOC(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H14ClF3O2/c1-8(2)5-6-19-12(18)10-4-3-9(7-11(10)14)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyOIPVMXHTTCOSJX-UHFFFAOYSA-N
MW294.70 g/mol
LogP4.56
Rot. Bonds4

About 3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate

3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate (PubChem CID 18925981) has the molecular formula C13H14ClF3O2 and a molecular weight of 294.70 g/mol. Its IUPAC name is 3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate
PubChem CID18925981
Molecular FormulaC13H14ClF3O2
Molecular Weight294.70 g/mol
Exact Mass294.06
IUPAC Name3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate
SMILESCC(C)CCOC(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H14ClF3O2/c1-8(2)5-6-19-12(18)10-4-3-9(7-11(10)14)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyOIPVMXHTTCOSJX-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate?
The IUPAC name of 3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate (CID 18925981) is 3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate?
The canonical SMILES for 3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate is CC(C)CCOC(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate?
The InChIKey is OIPVMXHTTCOSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O2/c1-8(2)5-6-19-12(18)10-4-3-9(7-11(10)14)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate?
3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate has a molecular weight of 294.70 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-chloro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 18925981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).