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

C10H8F4O3 — CID 69019004

IUPAC2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCC(F)(F)F)cc1F
InChIInChI=1S/C10H8F4O3/c11-8-5-6(1-2-7(8)9(15)16)17-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyNRYXBLZOILHILQ-UHFFFAOYSA-N
MW252.16 g/mol
LogP2.86
Rot. Bonds4

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

2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid (PubChem CID 69019004) has the molecular formula C10H8F4O3 and a molecular weight of 252.16 g/mol. Its IUPAC name is 2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
PubChem CID69019004
Molecular FormulaC10H8F4O3
Molecular Weight252.16 g/mol
Exact Mass252.04
IUPAC Name2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCC(F)(F)F)cc1F
InChIInChI=1S/C10H8F4O3/c11-8-5-6(1-2-7(8)9(15)16)17-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyNRYXBLZOILHILQ-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 107675382
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CID 107675263
4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid
CID 107675216
2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride
CID 174777244
4-(2-acetamidoethoxy)-2-fluorobenzoic acid
CID 107675500
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid
CID 22314504
2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid
CID 107675405
2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid
CID 107675513
4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid
CID 131873409
2-fluoro-4-(2-imidazol-1-ylethoxy)benzoic acid
CID 104651233
1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone
CID 104613361

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid?
The IUPAC name of 2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid (CID 69019004) is 2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid?
The canonical SMILES for 2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid is O=C(O)c1ccc(OCCC(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid?
The InChIKey is NRYXBLZOILHILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O3/c11-8-5-6(1-2-7(8)9(15)16)17-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid?
2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid has a molecular weight of 252.16 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid is sourced from PubChem (CID 69019004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).