4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid

C15H22FNO3 — CID 63075063

IUPAC4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
SMILESCCC(C)N(CCOC)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H22FNO3/c1-4-11(2)17(7-8-20-3)10-13-6-5-12(15(18)19)9-14(13)16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyKCAIMPWQRLDFFF-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.77
Rot. Bonds8

About 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid

4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid (PubChem CID 63075063) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
PubChem CID63075063
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Name4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
SMILESCCC(C)N(CCOC)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H22FNO3/c1-4-11(2)17(7-8-20-3)10-13-6-5-12(15(18)19)9-14(13)16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyKCAIMPWQRLDFFF-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

3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63075070
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669914
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid
CID 63077205
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile
CID 54942311
5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880751
5-fluoro-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63292652
3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
CID 63074035
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
CID 62018229
4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid
CID 102669943

Frequently Asked Questions

What is the IUPAC name of 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid (CID 63075063) is 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid is CCC(C)N(CCOC)Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid?
The InChIKey is KCAIMPWQRLDFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-4-11(2)17(7-8-20-3)10-13-6-5-12(15(18)19)9-14(13)16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid?
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-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 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 63075063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).