4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid

C16H18F3NO3 — CID 167749492

IUPAC4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(CNC2COC3(CCC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)13-6-10(14(21)22)2-3-11(13)8-20-12-7-15(23-9-12)4-1-5-15/h2-3,6,12,20H,1,4-5,7-9H2,(H,21,22)
InChIKeyUAPDPGDTFPNUJO-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.20
Rot. Bonds4

About 4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid

4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 167749492) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid
PubChem CID167749492
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(CNC2COC3(CCC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)13-6-10(14(21)22)2-3-11(13)8-20-12-7-15(23-9-12)4-1-5-15/h2-3,6,12,20H,1,4-5,7-9H2,(H,21,22)
InChIKeyUAPDPGDTFPNUJO-UHFFFAOYSA-N
XLogP3.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

N-[[2-(trifluoromethyl)phenyl]methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79899877
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352
4-fluoro-3-[(oxetan-3-ylamino)methyl]benzoic acid
CID 107453080
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
N-[(3R)-1-oxaspiro[4.4]nonan-3-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 97209452
N-[(2,4-difluorophenyl)methyl]-6-oxaspiro[4.5]decan-9-amine
CID 79895902
6-[4-[(1-oxaspiro[4.4]nonan-3-ylamino)methyl]naphthalen-1-yl]oxypyridine-3-carboxamide
CID 59401296
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 68690348

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid (CID 167749492) is 4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(CNC2COC3(CCC3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is UAPDPGDTFPNUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c17-16(18,19)13-6-10(14(21)22)2-3-11(13)8-20-12-7-15(23-9-12)4-1-5-15/h2-3,6,12,20H,1,4-5,7-9H2,(H,21,22).
What are the key properties of 4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid?
4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 329.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 167749492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).