2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid

C15H20FNO2 — CID 104690126

IUPAC2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid
SMILESCCC1CCCCCN1c1c(F)cccc1C(=O)O
InChIInChI=1S/C15H20FNO2/c1-2-11-7-4-3-5-10-17(11)14-12(15(18)19)8-6-9-13(14)16/h6,8-9,11H,2-5,7,10H2,1H3,(H,18,19)
InChIKeyIFBLWSLBMLFIGI-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.68
Rot. Bonds3

About 2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid

2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid (PubChem CID 104690126) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid
PubChem CID104690126
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid
SMILESCCC1CCCCCN1c1c(F)cccc1C(=O)O
InChIInChI=1S/C15H20FNO2/c1-2-11-7-4-3-5-10-17(11)14-12(15(18)19)8-6-9-13(14)16/h6,8-9,11H,2-5,7,10H2,1H3,(H,18,19)
InChIKeyIFBLWSLBMLFIGI-UHFFFAOYSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 114017910
2-(2-ethylpiperidin-1-yl)-5-fluorobenzoic acid
CID 43313045
2-(2-ethylazepan-1-yl)-6-fluoroaniline
CID 104688888
4-chloro-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 63081491
3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
CID 115932561
4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 107935549
1-[2-(2-ethylazepan-1-yl)-3-pyridinyl]ethanone
CID 114055606
1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
CID 104690171
ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate
CID 104691272
N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 104690768

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid (CID 104690126) is 2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid is CCC1CCCCCN1c1c(F)cccc1C(=O)O.
What is the InChIKey of 2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid?
The InChIKey is IFBLWSLBMLFIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-2-11-7-4-3-5-10-17(11)14-12(15(18)19)8-6-9-13(14)16/h6,8-9,11H,2-5,7,10H2,1H3,(H,18,19).
What are the key properties of 2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid?
2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 104690126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).