4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid

C14H19F2NO3 — CID 63077205

IUPAC4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid
SMILESCCC(C)N(CCOC)c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C14H19F2NO3/c1-4-9(2)17(5-6-20-3)13-11(15)7-10(14(18)19)8-12(13)16/h7-9H,4-6H2,1-3H3,(H,18,19)
InChIKeyYPXUCJZLGAQIPC-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.91
Rot. Bonds7

About 4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid

4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid (PubChem CID 63077205) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid
PubChem CID63077205
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Name4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid
SMILESCCC(C)N(CCOC)c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C14H19F2NO3/c1-4-9(2)17(5-6-20-3)13-11(15)7-10(14(18)19)8-12(13)16/h7-9H,4-6H2,1-3H3,(H,18,19)
InChIKeyYPXUCJZLGAQIPC-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
CID 63075063
2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 55000117
3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63075070
3-fluoro-2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzoic acid
CID 62648719
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
1-[2-[butan-2-yl(2-methoxyethyl)amino]-6-fluorophenyl]ethanone
CID 55000062
4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid
CID 81055654
3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 76911951
5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880751
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669914
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
2-[2-methoxyethyl(propan-2-yl)amino]pyridine-4-carboxylic acid
CID 82951662

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid (CID 63077205) is 4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid is CCC(C)N(CCOC)c1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid?
The InChIKey is YPXUCJZLGAQIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-4-9(2)17(5-6-20-3)13-11(15)7-10(14(18)19)8-12(13)16/h7-9H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid?
4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid has a molecular weight of 287.31 g/mol, XLogP of 2.91, 7 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]-3,5-difluorobenzoic acid is sourced from PubChem (CID 63077205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).