[4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide

C15H17F4N2- — CID 154495119

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide
SMILESCN1CC2C(C[N-]Cc3ccc(F)c(C(F)(F)F)c3)C2C1
InChIInChI=1S/C15H17F4N2/c1-21-7-11-10(12(11)8-21)6-20-5-9-2-3-14(16)13(4-9)15(17,18)19/h2-4,10-12H,5-8H2,1H3/q-1
InChIKeyYYOKNUBBTAWRMD-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.53
Rot. Bonds4

About [4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide

[4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide (PubChem CID 154495119) has the molecular formula C15H17F4N2- and a molecular weight of 301.31 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide
PubChem CID154495119
Molecular FormulaC15H17F4N2-
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide
SMILESCN1CC2C(C[N-]Cc3ccc(F)c(C(F)(F)F)c3)C2C1
InChIInChI=1S/C15H17F4N2/c1-21-7-11-10(12(11)8-21)6-20-5-9-2-3-14(16)13(4-9)15(17,18)19/h2-4,10-12H,5-8H2,1H3/q-1
InChIKeyYYOKNUBBTAWRMD-UHFFFAOYSA-N
XLogP3.53
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide (CID 154495119) is [4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide is CN1CC2C(C[N-]Cc3ccc(F)c(C(F)(F)F)c3)C2C1.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide?
The InChIKey is YYOKNUBBTAWRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N2/c1-21-7-11-10(12(11)8-21)6-20-5-9-2-3-14(16)13(4-9)15(17,18)19/h2-4,10-12H,5-8H2,1H3/q-1.
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide?
[4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide has a molecular weight of 301.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]azanide is sourced from PubChem (CID 154495119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).