3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine

C16H18F5N — CID 176956714

IUPAC3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine
SMILESFC(F)(F)c1ccc(C(F)(F)C2(CCC3CNC3)CC2)cc1
InChIInChI=1S/C16H18F5N/c17-15(18,12-1-3-13(4-2-12)16(19,20)21)14(7-8-14)6-5-11-9-22-10-11/h1-4,11,22H,5-10H2
InChIKeyVUNUAJUKCSBMCA-UHFFFAOYSA-N
MW319.32 g/mol
LogP4.58
Rot. Bonds5

About 3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine

3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine (PubChem CID 176956714) has the molecular formula C16H18F5N and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine.

Molecular Properties

Compound Name3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine
PubChem CID176956714
Molecular FormulaC16H18F5N
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Name3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine
SMILESFC(F)(F)c1ccc(C(F)(F)C2(CCC3CNC3)CC2)cc1
InChIInChI=1S/C16H18F5N/c17-15(18,12-1-3-13(4-2-12)16(19,20)21)14(7-8-14)6-5-11-9-22-10-11/h1-4,11,22H,5-10H2
InChIKeyVUNUAJUKCSBMCA-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine?
The IUPAC name of 3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine (CID 176956714) is 3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine.
What is the SMILES notation for 3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine?
The canonical SMILES for 3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine is FC(F)(F)c1ccc(C(F)(F)C2(CCC3CNC3)CC2)cc1.
What is the InChIKey of 3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine?
The InChIKey is VUNUAJUKCSBMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5N/c17-15(18,12-1-3-13(4-2-12)16(19,20)21)14(7-8-14)6-5-11-9-22-10-11/h1-4,11,22H,5-10H2.
What are the key properties of 3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine?
3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine has a molecular weight of 319.32 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[difluoro-[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethyl]azetidine is sourced from PubChem (CID 176956714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).