6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C15H16F4N2O2 — CID 141157027

IUPAC6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)N1CC2C(CNCc3ccc(F)c(C(F)(F)F)c3)C2C1
InChIInChI=1S/C15H16F4N2O2/c16-13-2-1-8(3-12(13)15(17,18)19)4-20-5-9-10-6-21(14(22)23)7-11(9)10/h1-3,9-11,20H,4-7H2,(H,22,23)
InChIKeyKZWOVVFNBFCXDM-UHFFFAOYSA-N
MW332.30 g/mol
LogP2.79
Rot. Bonds4

About 6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 141157027) has the molecular formula C15H16F4N2O2 and a molecular weight of 332.30 g/mol. Its IUPAC name is 6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID141157027
Molecular FormulaC15H16F4N2O2
Molecular Weight332.30 g/mol
Exact Mass332.11
IUPAC Name6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)N1CC2C(CNCc3ccc(F)c(C(F)(F)F)c3)C2C1
InChIInChI=1S/C15H16F4N2O2/c16-13-2-1-8(3-12(13)15(17,18)19)4-20-5-9-10-6-21(14(22)23)7-11(9)10/h1-3,9-11,20H,4-7H2,(H,22,23)
InChIKeyKZWOVVFNBFCXDM-UHFFFAOYSA-N
XLogP2.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 141157027) is 6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is O=C(O)N1CC2C(CNCc3ccc(F)c(C(F)(F)F)c3)C2C1.
What is the InChIKey of 6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is KZWOVVFNBFCXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O2/c16-13-2-1-8(3-12(13)15(17,18)19)4-20-5-9-10-6-21(14(22)23)7-11(9)10/h1-3,9-11,20H,4-7H2,(H,22,23).
What are the key properties of 6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 332.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 141157027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).