2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid

C15H22FNO2 — CID 55223203

IUPAC2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid
SMILESCCCCN(c1c(F)cccc1C(=O)O)C(C)CC
InChIInChI=1S/C15H22FNO2/c1-4-6-10-17(11(3)5-2)14-12(15(18)19)8-7-9-13(14)16/h7-9,11H,4-6,10H2,1-3H3,(H,18,19)
InChIKeyKNGQJOPWJMNVNO-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.93
Rot. Bonds7

About 2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid

2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid (PubChem CID 55223203) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid
PubChem CID55223203
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid
SMILESCCCCN(c1c(F)cccc1C(=O)O)C(C)CC
InChIInChI=1S/C15H22FNO2/c1-4-6-10-17(11(3)5-2)14-12(15(18)19)8-7-9-13(14)16/h7-9,11H,4-6,10H2,1-3H3,(H,18,19)
InChIKeyKNGQJOPWJMNVNO-UHFFFAOYSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 62649994
3-fluoro-2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzoic acid
CID 62648719
3-fluoro-2-pentylbenzoic acid
CID 173336327
3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
CID 55101867
3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid
CID 129317797
2-butoxy-3-fluorobenzoic acid
CID 62648647
N-butan-2-yl-N-butyl-2-(2-fluorophenyl)acetamide
CID 78805640
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one
CID 115996505
2-(1-aminopropyl)-3-fluorobenzoic acid
CID 55271295
3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
CID 112578598
2-(N-ethyl-2-methylanilino)-3-fluorobenzoic acid
CID 63537295

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid (CID 55223203) is 2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid is CCCCN(c1c(F)cccc1C(=O)O)C(C)CC.
What is the InChIKey of 2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid?
The InChIKey is KNGQJOPWJMNVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-4-6-10-17(11(3)5-2)14-12(15(18)19)8-7-9-13(14)16/h7-9,11H,4-6,10H2,1-3H3,(H,18,19).
What are the key properties of 2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid?
2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid has a molecular weight of 267.34 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 55223203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).