2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid

C12H12F4O3 — CID 107881260

IUPAC2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid
SMILESO=C(O)c1cc(COCCCC(F)(F)F)ccc1F
InChIInChI=1S/C12H12F4O3/c13-10-3-2-8(6-9(10)11(17)18)7-19-5-1-4-12(14,15)16/h2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyYCXLNVXPDJYADO-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.38
Rot. Bonds6

About 2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid

2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid (PubChem CID 107881260) has the molecular formula C12H12F4O3 and a molecular weight of 280.22 g/mol. Its IUPAC name is 2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid
PubChem CID107881260
Molecular FormulaC12H12F4O3
Molecular Weight280.22 g/mol
Exact Mass280.07
IUPAC Name2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid
SMILESO=C(O)c1cc(COCCCC(F)(F)F)ccc1F
InChIInChI=1S/C12H12F4O3/c13-10-3-2-8(6-9(10)11(17)18)7-19-5-1-4-12(14,15)16/h2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyYCXLNVXPDJYADO-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-(heptoxymethyl)benzoic acid
CID 114012263
2-fluoro-5-(2-phenoxyethoxymethyl)benzoic acid
CID 107881120
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 82793146
2-fluoro-4-(pentoxymethyl)benzoic acid
CID 106698387
2-fluoro-5-(2-thiophen-2-ylethoxymethyl)benzoic acid
CID 107881207
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 106698537
2-fluoro-4-(propoxymethyl)benzoic acid
CID 18913749
1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene
CID 70229700
2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 69019004
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 106789207

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid?
The IUPAC name of 2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid (CID 107881260) is 2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid is O=C(O)c1cc(COCCCC(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid?
The InChIKey is YCXLNVXPDJYADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O3/c13-10-3-2-8(6-9(10)11(17)18)7-19-5-1-4-12(14,15)16/h2-3,6H,1,4-5,7H2,(H,17,18).
What are the key properties of 2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid?
2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid has a molecular weight of 280.22 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid is sourced from PubChem (CID 107881260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).