3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid

C14H16FNO3 — CID 114267437

IUPAC3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2CC3CCC2O3)c(F)c1
InChIInChI=1S/C14H16FNO3/c15-11-6-8(14(17)18)1-3-12(11)16-7-9-5-10-2-4-13(9)19-10/h1,3,6,9-10,13,16H,2,4-5,7H2,(H,17,18)
InChIKeyHKXMRBNDMAXNKI-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.50
Rot. Bonds4

About 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid

3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid (PubChem CID 114267437) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid
PubChem CID114267437
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2CC3CCC2O3)c(F)c1
InChIInChI=1S/C14H16FNO3/c15-11-6-8(14(17)18)1-3-12(11)16-7-9-5-10-2-4-13(9)19-10/h1,3,6,9-10,13,16H,2,4-5,7H2,(H,17,18)
InChIKeyHKXMRBNDMAXNKI-UHFFFAOYSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 63511861
4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid
CID 107453125
5-fluoro-6-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3H-1,3-benzoxazol-2-one
CID 67918515
5-fluoro-2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 114267369
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid
CID 114267391
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid
CID 62711868
4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid
CID 43728204
3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63831279

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid (CID 114267437) is 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCC2CC3CCC2O3)c(F)c1.
What is the InChIKey of 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid?
The InChIKey is HKXMRBNDMAXNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c15-11-6-8(14(17)18)1-3-12(11)16-7-9-5-10-2-4-13(9)19-10/h1,3,6,9-10,13,16H,2,4-5,7H2,(H,17,18).
What are the key properties of 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid?
3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid has a molecular weight of 265.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 114267437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).