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

C12H16FNO2 — CID 62649994

IUPAC2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid
SMILESCCC(C)N(C)c1c(F)cccc1C(=O)O
InChIInChI=1S/C12H16FNO2/c1-4-8(2)14(3)11-9(12(15)16)6-5-7-10(11)13/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyGHUNWRWIACNEAD-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.76
Rot. Bonds4

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

2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid (PubChem CID 62649994) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid
PubChem CID62649994
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid
SMILESCCC(C)N(C)c1c(F)cccc1C(=O)O
InChIInChI=1S/C12H16FNO2/c1-4-8(2)14(3)11-9(12(15)16)6-5-7-10(11)13/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyGHUNWRWIACNEAD-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
2-[butan-2-yl(butyl)amino]-3-fluorobenzoic acid
CID 55223203
3-fluoro-2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzoic acid
CID 62648719
3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid
CID 129317797
2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid
CID 107112082
3-fluoro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid
CID 55101334
3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
CID 55101867
2-(1-aminopropyl)-3-fluorobenzoic acid
CID 55271295
2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid
CID 62649705
2-(N-ethyl-2-methylanilino)-3-fluorobenzoic acid
CID 63537295
2-amino-N-butan-2-yl-3-fluoro-N-methylbenzamide
CID 62650764
2-(dimethylamino)benzene-1,3-dicarboxylic acid
CID 22767033

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid (CID 62649994) is 2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid is CCC(C)N(C)c1c(F)cccc1C(=O)O.
What is the InChIKey of 2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid?
The InChIKey is GHUNWRWIACNEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-4-8(2)14(3)11-9(12(15)16)6-5-7-10(11)13/h5-8H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid?
2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 62649994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).