methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate

C17H20F4N2O2 — CID 155699115

IUPACmethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate
SMILESCOC(=O)N(CC1CCN1C)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F4N2O2/c1-22-8-5-12(22)10-23(15(24)25-2)16(6-7-16)11-3-4-14(18)13(9-11)17(19,20)21/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyQMTSBUAGYRDHMV-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.61
Rot. Bonds4

About methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate

methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate (PubChem CID 155699115) has the molecular formula C17H20F4N2O2 and a molecular weight of 360.35 g/mol. Its IUPAC name is methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate
PubChem CID155699115
Molecular FormulaC17H20F4N2O2
Molecular Weight360.35 g/mol
Exact Mass360.15
IUPAC Namemethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate
SMILESCOC(=O)N(CC1CCN1C)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F4N2O2/c1-22-8-5-12(22)10-23(15(24)25-2)16(6-7-16)11-3-4-14(18)13(9-11)17(19,20)21/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyQMTSBUAGYRDHMV-UHFFFAOYSA-N
XLogP3.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate?
The IUPAC name of methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate (CID 155699115) is methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate.
What is the SMILES notation for methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate?
The canonical SMILES for methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate is COC(=O)N(CC1CCN1C)C1(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate?
The InChIKey is QMTSBUAGYRDHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N2O2/c1-22-8-5-12(22)10-23(15(24)25-2)16(6-7-16)11-3-4-14(18)13(9-11)17(19,20)21/h3-4,9,12H,5-8,10H2,1-2H3.
What are the key properties of methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate?
methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate has a molecular weight of 360.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[(1-methylazetidin-2-yl)methyl]carbamate is sourced from PubChem (CID 155699115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).