4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid

C12H14FNO3 — CID 43728204

IUPAC4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(F)c(NCC2CCOC2)c1
InChIInChI=1S/C12H14FNO3/c13-10-2-1-9(12(15)16)5-11(10)14-6-8-3-4-17-7-8/h1-2,5,8,14H,3-4,6-7H2,(H,15,16)
InChIKeyVSYOKQKLALQNHF-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.97
Rot. Bonds4

About 4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid

4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid (PubChem CID 43728204) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid
PubChem CID43728204
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(F)c(NCC2CCOC2)c1
InChIInChI=1S/C12H14FNO3/c13-10-2-1-9(12(15)16)5-11(10)14-6-8-3-4-17-7-8/h1-2,5,8,14H,3-4,6-7H2,(H,15,16)
InChIKeyVSYOKQKLALQNHF-UHFFFAOYSA-N
XLogP1.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate
CID 43684495
2,5-difluoro-N-(oxolan-3-ylmethyl)aniline
CID 43192592
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581
3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid
CID 43728029
5-chloro-2-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62385301
3-amino-4-(oxolan-3-ylmethylamino)benzamide
CID 62822752
N,N,4-trimethyl-3-(oxolan-3-ylmethylamino)benzamide
CID 43695009
3-methyl-4-(oxolan-3-ylmethylamino)benzamide
CID 43706987
4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60920449
4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60921127
2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid
CID 63741089
2,5-dichloro-N-(oxolan-3-ylmethyl)aniline
CID 43191026

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid (CID 43728204) is 4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid is O=C(O)c1ccc(F)c(NCC2CCOC2)c1.
What is the InChIKey of 4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid?
The InChIKey is VSYOKQKLALQNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-10-2-1-9(12(15)16)5-11(10)14-6-8-3-4-17-7-8/h1-2,5,8,14H,3-4,6-7H2,(H,15,16).
What are the key properties of 4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid?
4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 43728204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).