4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid

C17H14FNO3 — CID 82137204

IUPAC4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid
SMILESN#CC(CCOc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14FNO3/c18-15-2-1-3-16(10-15)22-9-8-14(11-19)12-4-6-13(7-5-12)17(20)21/h1-7,10,14H,8-9H2,(H,20,21)
InChIKeyWKTRTNVUUBLQOH-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.60
Rot. Bonds6

About 4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid

4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid (PubChem CID 82137204) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid.

Molecular Properties

Compound Name4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid
PubChem CID82137204
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid
SMILESN#CC(CCOc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14FNO3/c18-15-2-1-3-16(10-15)22-9-8-14(11-19)12-4-6-13(7-5-12)17(20)21/h1-7,10,14H,8-9H2,(H,20,21)
InChIKeyWKTRTNVUUBLQOH-UHFFFAOYSA-N
XLogP3.60
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137556
2-(3-fluorophenyl)-5-phenoxypentanenitrile
CID 82137523
2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
CID 82137521
2-(4-fluorophenyl)-4-naphthalen-2-yloxybutanenitrile
CID 82137170
2-amino-4-(3-fluorophenoxy)butanenitrile
CID 63028827
2-amino-4-(3-fluorophenoxy)butanoic acid
CID 63039916
2-(4-fluorophenyl)-6-phenoxyhexanenitrile
CID 82137114
4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
CID 82141126
(1R)-3-(3-fluorophenoxy)-1-phenylpropan-1-ol
CID 112742208
2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137627
3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid
CID 161047261
4-(2-fluorophenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137552

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid?
The IUPAC name of 4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid (CID 82137204) is 4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid.
What is the SMILES notation for 4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid?
The canonical SMILES for 4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid is N#CC(CCOc1cccc(F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid?
The InChIKey is WKTRTNVUUBLQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c18-15-2-1-3-16(10-15)22-9-8-14(11-19)12-4-6-13(7-5-12)17(20)21/h1-7,10,14H,8-9H2,(H,20,21).
What are the key properties of 4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid?
4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid has a molecular weight of 299.30 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid is sourced from PubChem (CID 82137204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).