3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol

C15H17F4NO — CID 72554526

IUPAC3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol
SMILESOCCCN1CC2CC2(c2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C15H17F4NO/c16-13-6-10(15(17,18)19)2-3-12(13)14-7-11(14)8-20(9-14)4-1-5-21/h2-3,6,11,21H,1,4-5,7-9H2
InChIKeyZCEHYWQAGLEJCU-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.80
Rot. Bonds4

About 3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol

3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol (PubChem CID 72554526) has the molecular formula C15H17F4NO and a molecular weight of 303.30 g/mol. Its IUPAC name is 3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol
PubChem CID72554526
Molecular FormulaC15H17F4NO
Molecular Weight303.30 g/mol
Exact Mass303.12
IUPAC Name3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol
SMILESOCCCN1CC2CC2(c2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C15H17F4NO/c16-13-6-10(15(17,18)19)2-3-12(13)14-7-11(14)8-20(9-14)4-1-5-21/h2-3,6,11,21H,1,4-5,7-9H2
InChIKeyZCEHYWQAGLEJCU-UHFFFAOYSA-N
XLogP2.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol?
The IUPAC name of 3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol (CID 72554526) is 3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol?
The canonical SMILES for 3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol is OCCCN1CC2CC2(c2ccc(C(F)(F)F)cc2F)C1.
What is the InChIKey of 3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol?
The InChIKey is ZCEHYWQAGLEJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO/c16-13-6-10(15(17,18)19)2-3-12(13)14-7-11(14)8-20(9-14)4-1-5-21/h2-3,6,11,21H,1,4-5,7-9H2.
What are the key properties of 3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol?
3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol has a molecular weight of 303.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol is sourced from PubChem (CID 72554526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).