6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

C15H15ClF3NO3 — CID 68549869

IUPAC6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1CCC2(c3ccc(C(F)(F)F)c(Cl)c3)CC2(CO)C1
InChIInChI=1S/C15H15ClF3NO3/c16-11-5-9(1-2-10(11)15(17,18)19)14-3-4-20(12(22)23)7-13(14,6-14)8-21/h1-2,5,21H,3-4,6-8H2,(H,22,23)
InChIKeyHMYMSAPAPPCJGO-UHFFFAOYSA-N
MW349.74 g/mol
LogP3.36
Rot. Bonds2

About 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 68549869) has the molecular formula C15H15ClF3NO3 and a molecular weight of 349.74 g/mol. Its IUPAC name is 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID68549869
Molecular FormulaC15H15ClF3NO3
Molecular Weight349.74 g/mol
Exact Mass349.07
IUPAC Name6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1CCC2(c3ccc(C(F)(F)F)c(Cl)c3)CC2(CO)C1
InChIInChI=1S/C15H15ClF3NO3/c16-11-5-9(1-2-10(11)15(17,18)19)14-3-4-20(12(22)23)7-13(14,6-14)8-21/h1-2,5,21H,3-4,6-8H2,(H,22,23)
InChIKeyHMYMSAPAPPCJGO-UHFFFAOYSA-N
XLogP3.36
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl (1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59187087
benzyl (1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59187091
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59255991
benzyl (6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256009
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256032
Tert-butyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256043
(1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68544863
6-(3-Chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68548904
6-(3-Chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68549067
(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68549326
6-[4-Chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68870553
(6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68913599

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 68549869) is 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(O)N1CCC2(c3ccc(C(F)(F)F)c(Cl)c3)CC2(CO)C1.
What is the InChIKey of 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is HMYMSAPAPPCJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO3/c16-11-5-9(1-2-10(11)15(17,18)19)14-3-4-20(12(22)23)7-13(14,6-14)8-21/h1-2,5,21H,3-4,6-8H2,(H,22,23).
What are the key properties of 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 349.74 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 68549869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).