4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid

C13H14FNO3 — CID 107690116

IUPAC4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
SMILESCC(C)(C#N)CCOc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H14FNO3/c1-13(2,8-15)5-6-18-11-4-3-9(12(16)17)7-10(11)14/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyVKNDWYIDNXLCAR-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.84
Rot. Bonds5

About 4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid

4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid (PubChem CID 107690116) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
PubChem CID107690116
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
SMILESCC(C)(C#N)CCOc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H14FNO3/c1-13(2,8-15)5-6-18-11-4-3-9(12(16)17)7-10(11)14/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyVKNDWYIDNXLCAR-UHFFFAOYSA-N
XLogP2.84
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 28604965
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4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 79035303
4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 107688351
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile
CID 106832439
3-fluoro-4-pent-4-enoxybenzoic acid
CID 79113489
6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106712998
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710593
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
CID 82829300

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid?
The IUPAC name of 4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid (CID 107690116) is 4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid?
The canonical SMILES for 4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid is CC(C)(C#N)CCOc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid?
The InChIKey is VKNDWYIDNXLCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-13(2,8-15)5-6-18-11-4-3-9(12(16)17)7-10(11)14/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid?
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid has a molecular weight of 251.26 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid is sourced from PubChem (CID 107690116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).