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

C14H20FNO3 — CID 55000117

IUPAC2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid
SMILESCCC(C)N(CCOC)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H20FNO3/c1-4-10(2)16(7-8-19-3)13-6-5-11(15)9-12(13)14(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyDCWFKFLKTQMMSH-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.78
Rot. Bonds7

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

2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid (PubChem CID 55000117) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid
PubChem CID55000117
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid
SMILESCCC(C)N(CCOC)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H20FNO3/c1-4-10(2)16(7-8-19-3)13-6-5-11(15)9-12(13)14(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyDCWFKFLKTQMMSH-UHFFFAOYSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 76911951
2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzaldehyde
CID 54999779
2-[ethyl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 61446574
5-fluoro-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63292652
5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid
CID 63292694
N-butan-2-yl-4-fluoro-N-(2-methoxyethyl)-2-(methylaminomethyl)aniline
CID 54999850
1-[2-[butan-2-yl(2-methoxyethyl)amino]phenyl]propan-1-one
CID 112677386
4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid
CID 63077205
(1R)-1-[4-[butan-2-yl(2-methoxyethyl)amino]-3-fluorophenyl]ethanol
CID 78940624
[5-fluoro-2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]phenyl]methanol
CID 55005532
5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 55010527
2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid
CID 54989181

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid (CID 55000117) is 2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid is CCC(C)N(CCOC)c1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid?
The InChIKey is DCWFKFLKTQMMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-4-10(2)16(7-8-19-3)13-6-5-11(15)9-12(13)14(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid?
2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid is sourced from PubChem (CID 55000117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).