4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid

C12H13F3O4 — CID 63320571

IUPAC4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
SMILESCCC(O)COc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-2-8(16)6-19-10-4-3-7(11(17)18)5-9(10)12(13,14)15/h3-5,8,16H,2,6H2,1H3,(H,17,18)
InChIKeyLVEJBLBTWNBRST-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.55
Rot. Bonds5

About 4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid

4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid (PubChem CID 63320571) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
PubChem CID63320571
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
SMILESCCC(O)COc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-2-8(16)6-19-10-4-3-7(11(17)18)5-9(10)12(13,14)15/h3-5,8,16H,2,6H2,1H3,(H,17,18)
InChIKeyLVEJBLBTWNBRST-UHFFFAOYSA-N
XLogP2.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
CID 63320445
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid
CID 63928186
4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid
CID 63320573
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437
3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
CID 63928404
4-bromo-3-[(2S)-2-hydroxybutoxy]benzamide
CID 167892759
3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 63934576
deuterio 4-octoxy-3-(trifluoromethyl)benzoate
CID 87208359
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid
CID 63320748
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid (CID 63320571) is 4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid is CCC(O)COc1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid?
The InChIKey is LVEJBLBTWNBRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-2-8(16)6-19-10-4-3-7(11(17)18)5-9(10)12(13,14)15/h3-5,8,16H,2,6H2,1H3,(H,17,18).
What are the key properties of 4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid?
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid has a molecular weight of 278.23 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63320571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).