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

C14H18FNO2 — CID 115485537

IUPAC2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
SMILESCC1(C)C(Nc2ccc(C(=O)O)c(F)c2)C1(C)C
InChIInChI=1S/C14H18FNO2/c1-13(2)12(14(13,3)4)16-8-5-6-9(11(17)18)10(15)7-8/h5-7,12,16H,1-4H3,(H,17,18)
InChIKeyIBASJRNKDNTDGN-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.37
Rot. Bonds3

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

2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid (PubChem CID 115485537) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
PubChem CID115485537
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
SMILESCC1(C)C(Nc2ccc(C(=O)O)c(F)c2)C1(C)C
InChIInChI=1S/C14H18FNO2/c1-13(2)12(14(13,3)4)16-8-5-6-9(11(17)18)10(15)7-8/h5-7,12,16H,1-4H3,(H,17,18)
InChIKeyIBASJRNKDNTDGN-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid
CID 79361520
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid
CID 115485237
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 115485504
4-[(4-ethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 113319767
2-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 113319762
2-fluoro-4-[(2-phenylcyclopropyl)amino]benzoic acid
CID 115485226
2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 115485152
4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid
CID 115485480
4-[(1-ethylcyclopentanecarbonyl)amino]-2-fluorobenzoic acid
CID 103925771
2-fluoro-4-(sulfamoylamino)benzoic acid
CID 107793195

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid (CID 115485537) is 2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid is CC1(C)C(Nc2ccc(C(=O)O)c(F)c2)C1(C)C.
What is the InChIKey of 2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid?
The InChIKey is IBASJRNKDNTDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-13(2)12(14(13,3)4)16-8-5-6-9(11(17)18)10(15)7-8/h5-7,12,16H,1-4H3,(H,17,18).
What are the key properties of 2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid?
2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid has a molecular weight of 251.30 g/mol, XLogP of 3.37, 3 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)amino]benzoic acid is sourced from PubChem (CID 115485537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).