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

C16H20F4N2O2 — CID 155146604

IUPACmethyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate
SMILESCOC(=O)N(CCN(C)C)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F4N2O2/c1-21(2)8-9-22(14(23)24-3)15(6-7-15)11-4-5-13(17)12(10-11)16(18,19)20/h4-5,10H,6-9H2,1-3H3
InChIKeyCGFSHBWXXRIEKF-UHFFFAOYSA-N
MW348.34 g/mol
LogP3.46
Rot. Bonds5

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

methyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate (PubChem CID 155146604) has the molecular formula C16H20F4N2O2 and a molecular weight of 348.34 g/mol. Its IUPAC name is methyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate
PubChem CID155146604
Molecular FormulaC16H20F4N2O2
Molecular Weight348.34 g/mol
Exact Mass348.15
IUPAC Namemethyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate
SMILESCOC(=O)N(CCN(C)C)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F4N2O2/c1-21(2)8-9-22(14(23)24-3)15(6-7-15)11-4-5-13(17)12(10-11)16(18,19)20/h4-5,10H,6-9H2,1-3H3
InChIKeyCGFSHBWXXRIEKF-UHFFFAOYSA-N
XLogP3.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate?
The IUPAC name of methyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate (CID 155146604) is methyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate.
What is the SMILES notation for methyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate?
The canonical SMILES for methyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate is COC(=O)N(CCN(C)C)C1(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate?
The InChIKey is CGFSHBWXXRIEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4N2O2/c1-21(2)8-9-22(14(23)24-3)15(6-7-15)11-4-5-13(17)12(10-11)16(18,19)20/h4-5,10H,6-9H2,1-3H3.
What are the key properties of methyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate?
methyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate has a molecular weight of 348.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(dimethylamino)ethyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 155146604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).