methyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate

C16H18F4N2O3 — CID 155699184

IUPACmethyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate
SMILESCOC(=O)N(CC1CCN1)C1(c2ccc(F)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F4N2O3/c1-24-14(23)22(9-11-4-7-21-11)15(5-6-15)10-2-3-12(17)13(8-10)25-16(18,19)20/h2-3,8,11,21H,4-7,9H2,1H3
InChIKeyZVYULEMVDMVCFL-UHFFFAOYSA-N
MW362.32 g/mol
LogP3.14
Rot. Bonds5

About methyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate

methyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate (PubChem CID 155699184) has the molecular formula C16H18F4N2O3 and a molecular weight of 362.32 g/mol. Its IUPAC name is methyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate
PubChem CID155699184
Molecular FormulaC16H18F4N2O3
Molecular Weight362.32 g/mol
Exact Mass362.13
IUPAC Namemethyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate
SMILESCOC(=O)N(CC1CCN1)C1(c2ccc(F)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F4N2O3/c1-24-14(23)22(9-11-4-7-21-11)15(5-6-15)10-2-3-12(17)13(8-10)25-16(18,19)20/h2-3,8,11,21H,4-7,9H2,1H3
InChIKeyZVYULEMVDMVCFL-UHFFFAOYSA-N
XLogP3.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate?
The IUPAC name of methyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate (CID 155699184) is methyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate.
What is the SMILES notation for methyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate?
The canonical SMILES for methyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate is COC(=O)N(CC1CCN1)C1(c2ccc(F)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of methyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate?
The InChIKey is ZVYULEMVDMVCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N2O3/c1-24-14(23)22(9-11-4-7-21-11)15(5-6-15)10-2-3-12(17)13(8-10)25-16(18,19)20/h2-3,8,11,21H,4-7,9H2,1H3.
What are the key properties of methyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate?
methyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate has a molecular weight of 362.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(azetidin-2-ylmethyl)-N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 155699184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).