3,5-difluoro-4-(3-fluoropropoxy)benzoic acid

C10H9F3O3 — CID 81105938

IUPAC3,5-difluoro-4-(3-fluoropropoxy)benzoic acid
SMILESO=C(O)c1cc(F)c(OCCCF)c(F)c1
InChIInChI=1S/C10H9F3O3/c11-2-1-3-16-9-7(12)4-6(10(14)15)5-8(9)13/h4-5H,1-3H2,(H,14,15)
InChIKeyRDOQGHVMEMBIQQ-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.40
Rot. Bonds5

About 3,5-difluoro-4-(3-fluoropropoxy)benzoic acid

3,5-difluoro-4-(3-fluoropropoxy)benzoic acid (PubChem CID 81105938) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is 3,5-difluoro-4-(3-fluoropropoxy)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(3-fluoropropoxy)benzoic acid
PubChem CID81105938
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name3,5-difluoro-4-(3-fluoropropoxy)benzoic acid
SMILESO=C(O)c1cc(F)c(OCCCF)c(F)c1
InChIInChI=1S/C10H9F3O3/c11-2-1-3-16-9-7(12)4-6(10(14)15)5-8(9)13/h4-5H,1-3H2,(H,14,15)
InChIKeyRDOQGHVMEMBIQQ-UHFFFAOYSA-N
XLogP2.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.40
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

3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid
CID 114216632
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride
CID 87475969
3,5-difluoro-4-[(4-fluorophenyl)methoxy]benzoic acid
CID 79887700
4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid
CID 79888631
3,5-difluoro-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid
CID 79887618
3,5-difluoro-4-(trifluoromethoxy)benzoic acid
CID 56973642
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-chloro-5-fluorobenzoic acid
CID 23117203

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(3-fluoropropoxy)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(3-fluoropropoxy)benzoic acid (CID 81105938) is 3,5-difluoro-4-(3-fluoropropoxy)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(3-fluoropropoxy)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(3-fluoropropoxy)benzoic acid is O=C(O)c1cc(F)c(OCCCF)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(3-fluoropropoxy)benzoic acid?
The InChIKey is RDOQGHVMEMBIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c11-2-1-3-16-9-7(12)4-6(10(14)15)5-8(9)13/h4-5H,1-3H2,(H,14,15).
What are the key properties of 3,5-difluoro-4-(3-fluoropropoxy)benzoic acid?
3,5-difluoro-4-(3-fluoropropoxy)benzoic acid has a molecular weight of 234.17 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3-fluoropropoxy)benzoic acid is sourced from PubChem (CID 81105938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).