3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate

C13H14F4O2 — CID 63840621

IUPAC3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate
SMILESCC(C)CCOC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F4O2/c1-8(2)5-6-19-12(18)9-3-4-11(14)10(7-9)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyVLPRKEZYEJYHJF-UHFFFAOYSA-N
MW278.24 g/mol
LogP4.05
Rot. Bonds4

About 3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate

3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate (PubChem CID 63840621) has the molecular formula C13H14F4O2 and a molecular weight of 278.24 g/mol. Its IUPAC name is 3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate
PubChem CID63840621
Molecular FormulaC13H14F4O2
Molecular Weight278.24 g/mol
Exact Mass278.09
IUPAC Name3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate
SMILESCC(C)CCOC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F4O2/c1-8(2)5-6-19-12(18)9-3-4-11(14)10(7-9)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyVLPRKEZYEJYHJF-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 107290977
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one
CID 107290956
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methoxypropan-1-one
CID 107291086
tridecan-6-yl 4-fluoro-3-(trifluoromethyl)benzoate
CID 91731127
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291094
[(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate
CID 175153761
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate
CID 137473779
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate?
The IUPAC name of 3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate (CID 63840621) is 3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate?
The canonical SMILES for 3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate is CC(C)CCOC(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate?
The InChIKey is VLPRKEZYEJYHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O2/c1-8(2)5-6-19-12(18)9-3-4-11(14)10(7-9)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate?
3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate has a molecular weight of 278.24 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 63840621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).