2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid

C16H22FNO2 — CID 106700205

IUPAC2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid
SMILESCC1(C)C(CNCc2ccc(C(=O)O)c(F)c2)C1(C)C
InChIInChI=1S/C16H22FNO2/c1-15(2)13(16(15,3)4)9-18-8-10-5-6-11(14(19)20)12(17)7-10/h5-7,13,18H,8-9H2,1-4H3,(H,19,20)
InChIKeyIXSVEUKFOGUWMQ-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.30
Rot. Bonds5

About 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid

2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid (PubChem CID 106700205) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid
PubChem CID106700205
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid
SMILESCC1(C)C(CNCc2ccc(C(=O)O)c(F)c2)C1(C)C
InChIInChI=1S/C16H22FNO2/c1-15(2)13(16(15,3)4)9-18-8-10-5-6-11(14(19)20)12(17)7-10/h5-7,13,18H,8-9H2,1-4H3,(H,19,20)
InChIKeyIXSVEUKFOGUWMQ-UHFFFAOYSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoate
CID 106700204
4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
CID 106699700
2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 106700137
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026
4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid
CID 106699446
4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzamide
CID 79353421
4-[(ethoxyamino)methyl]-2-fluorobenzoic acid
CID 106700147
3-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]phenol
CID 79352632
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid
CID 106699671
2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187851

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid (CID 106700205) is 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid is CC1(C)C(CNCc2ccc(C(=O)O)c(F)c2)C1(C)C.
What is the InChIKey of 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid?
The InChIKey is IXSVEUKFOGUWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-15(2)13(16(15,3)4)9-18-8-10-5-6-11(14(19)20)12(17)7-10/h5-7,13,18H,8-9H2,1-4H3,(H,19,20).
What are the key properties of 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid?
2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid has a molecular weight of 279.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 106700205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).