4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid

C14H20FNO2 — CID 115485333

IUPAC4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid
SMILESCC(N(C)c1ccc(C(=O)O)c(F)c1)C(C)(C)C
InChIInChI=1S/C14H20FNO2/c1-9(14(2,3)4)16(5)10-6-7-11(13(17)18)12(15)8-10/h6-9H,1-5H3,(H,17,18)
InChIKeyOSXDDHVYWYQUAY-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.39
Rot. Bonds3

About 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid

4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid (PubChem CID 115485333) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid
PubChem CID115485333
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid
SMILESCC(N(C)c1ccc(C(=O)O)c(F)c1)C(C)(C)C
InChIInChI=1S/C14H20FNO2/c1-9(14(2,3)4)16(5)10-6-7-11(13(17)18)12(15)8-10/h6-9H,1-5H3,(H,17,18)
InChIKeyOSXDDHVYWYQUAY-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid
CID 115485310
4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
CID 55222858
4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid
CID 115485553
2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid
CID 115485376
2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106699088
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
4-(N,2-dimethylanilino)-2-fluorobenzoic acid
CID 113319816
N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 134941806
2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid
CID 131163051
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 83207069
3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
CID 112578604

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid (CID 115485333) is 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid is CC(N(C)c1ccc(C(=O)O)c(F)c1)C(C)(C)C.
What is the InChIKey of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid?
The InChIKey is OSXDDHVYWYQUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9(14(2,3)4)16(5)10-6-7-11(13(17)18)12(15)8-10/h6-9H,1-5H3,(H,17,18).
What are the key properties of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid?
4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid has a molecular weight of 253.32 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 115485333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).