4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid

C15H18FNO3 — CID 107675216

IUPAC4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid
SMILESCC(C)(C#N)CCCCOc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H18FNO3/c1-15(2,10-17)7-3-4-8-20-11-5-6-12(14(18)19)13(16)9-11/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyYRBHHQZZYLXKHQ-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.62
Rot. Bonds7

About 4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid

4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid (PubChem CID 107675216) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid
PubChem CID107675216
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid
SMILESCC(C)(C#N)CCCCOc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H18FNO3/c1-15(2,10-17)7-3-4-8-20-11-5-6-12(14(18)19)13(16)9-11/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyYRBHHQZZYLXKHQ-UHFFFAOYSA-N
XLogP3.62
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 69019004
6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710554
4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382
5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 107720244
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377
2,2-dimethyl-6-naphthalen-2-yloxyhexanenitrile
CID 106710365
2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid
CID 107675263
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
CID 107690116
4-(2-acetamidoethoxy)-2-fluorobenzoic acid
CID 107675500
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
CID 107675288

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid?
The IUPAC name of 4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid (CID 107675216) is 4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid?
The canonical SMILES for 4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid is CC(C)(C#N)CCCCOc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid?
The InChIKey is YRBHHQZZYLXKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-15(2,10-17)7-3-4-8-20-11-5-6-12(14(18)19)13(16)9-11/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19).
What are the key properties of 4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid?
4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid has a molecular weight of 279.31 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid is sourced from PubChem (CID 107675216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).