4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid

C10H10BF3O5 — CID 131873409

IUPAC4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(B(O)O)cc1OCCC(F)(F)F
InChIInChI=1S/C10H10BF3O5/c12-10(13,14)3-4-19-8-5-6(11(17)18)1-2-7(8)9(15)16/h1-2,5,17-18H,3-4H2,(H,15,16)
InChIKeyAHIHGPNUMLOCQK-UHFFFAOYSA-N
MW277.99 g/mol
LogP0.40
Rot. Bonds5

About 4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid

4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid (PubChem CID 131873409) has the molecular formula C10H10BF3O5 and a molecular weight of 277.99 g/mol. Its IUPAC name is 4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid.

Molecular Properties

Compound Name4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid
PubChem CID131873409
Molecular FormulaC10H10BF3O5
Molecular Weight277.99 g/mol
Exact Mass278.06
IUPAC Name4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(B(O)O)cc1OCCC(F)(F)F
InChIInChI=1S/C10H10BF3O5/c12-10(13,14)3-4-19-8-5-6(11(17)18)1-2-7(8)9(15)16/h1-2,5,17-18H,3-4H2,(H,15,16)
InChIKeyAHIHGPNUMLOCQK-UHFFFAOYSA-N
XLogP0.40
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.99
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 69019004
2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride
CID 174777244
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
(4-methoxycarbonyl-3-propoxyphenyl)boronic acid
CID 130058692
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
1-(3,3,3-trifluoropropoxy)naphthalene-2-carboxylic acid
CID 62034235
3-(3,3,3-trifluoropropoxy)thiophene-2-carboxylic acid
CID 64553522
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
2-pentoxyterephthalic acid
CID 86182031
3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64553954

Frequently Asked Questions

What is the IUPAC name of 4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid?
The IUPAC name of 4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid (CID 131873409) is 4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid.
What is the SMILES notation for 4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid?
The canonical SMILES for 4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid is O=C(O)c1ccc(B(O)O)cc1OCCC(F)(F)F.
What is the InChIKey of 4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid?
The InChIKey is AHIHGPNUMLOCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BF3O5/c12-10(13,14)3-4-19-8-5-6(11(17)18)1-2-7(8)9(15)16/h1-2,5,17-18H,3-4H2,(H,15,16).
What are the key properties of 4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid?
4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid has a molecular weight of 277.99 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid is sourced from PubChem (CID 131873409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).