5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid

C15H22FNO3 — CID 107880751

IUPAC5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid
SMILESCCC(C)N(CCOC)Cc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C15H22FNO3/c1-4-11(2)17(7-8-20-3)10-12-5-6-14(16)13(9-12)15(18)19/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyIIOLIDKITZWQPD-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.77
Rot. Bonds8

About 5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid

5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid (PubChem CID 107880751) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is 5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid
PubChem CID107880751
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Name5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid
SMILESCCC(C)N(CCOC)Cc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C15H22FNO3/c1-4-11(2)17(7-8-20-3)10-12-5-6-14(16)13(9-12)15(18)19/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyIIOLIDKITZWQPD-UHFFFAOYSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
CID 105345880
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
CID 63075063
2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
CID 105345879
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-methoxyphenol
CID 82986315
2-bromo-4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenol
CID 82985781
5-fluoro-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63292652
N-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxyethyl)butan-2-amine
CID 55001040
2,6-dibromo-4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenol
CID 107740294
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-methoxyethyl)butan-2-amine
CID 54942276
2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 55000117
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid
CID 63292694

Frequently Asked Questions

What is the IUPAC name of 5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid (CID 107880751) is 5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid is CCC(C)N(CCOC)Cc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid?
The InChIKey is IIOLIDKITZWQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-4-11(2)17(7-8-20-3)10-12-5-6-14(16)13(9-12)15(18)19/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid?
5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid has a molecular weight of 283.34 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107880751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).