3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid

C12H13F2NO3 — CID 63187467

IUPAC3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(F)c(NCC2CCCO2)c(F)c1
InChIInChI=1S/C12H13F2NO3/c13-9-4-7(12(16)17)5-10(14)11(9)15-6-8-2-1-3-18-8/h4-5,8,15H,1-3,6H2,(H,16,17)
InChIKeyKRGFBQMIMDLHAQ-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.25
Rot. Bonds4

About 3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid

3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid (PubChem CID 63187467) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid
PubChem CID63187467
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(F)c(NCC2CCCO2)c(F)c1
InChIInChI=1S/C12H13F2NO3/c13-9-4-7(12(16)17)5-10(14)11(9)15-6-8-2-1-3-18-8/h4-5,8,15H,1-3,6H2,(H,16,17)
InChIKeyKRGFBQMIMDLHAQ-UHFFFAOYSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid
CID 64910671
3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid
CID 102822430
3,5-difluoro-4-(methylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 55160007
3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
CID 107418977
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid
CID 63537188
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
3,5-difluoro-4-(methylamino)-N-(oxan-2-ylmethyl)benzamide
CID 63185334
4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 62866631
2-bromo-6-fluoro-N-(oxolan-2-ylmethyl)aniline
CID 107598059

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid (CID 63187467) is 3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid is O=C(O)c1cc(F)c(NCC2CCCO2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid?
The InChIKey is KRGFBQMIMDLHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-9-4-7(12(16)17)5-10(14)11(9)15-6-8-2-1-3-18-8/h4-5,8,15H,1-3,6H2,(H,16,17).
What are the key properties of 3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid?
3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid has a molecular weight of 257.24 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 63187467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).