ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate

C16H17F6NO2 — CID 42776881

IUPACethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F6NO2/c1-2-25-14(24)13-5-10(13)8-23-7-9-3-11(15(17,18)19)6-12(4-9)16(20,21)22/h3-4,6,10,13,23H,2,5,7-8H2,1H3
InChIKeyXQVTYBMOHQDAHS-UHFFFAOYSA-N
MW369.31 g/mol
LogP4.01
Rot. Bonds6

About ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate

ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate (PubChem CID 42776881) has the molecular formula C16H17F6NO2 and a molecular weight of 369.31 g/mol. Its IUPAC name is ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate
PubChem CID42776881
Molecular FormulaC16H17F6NO2
Molecular Weight369.31 g/mol
Exact Mass369.12
IUPAC Nameethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F6NO2/c1-2-25-14(24)13-5-10(13)8-23-7-9-3-11(15(17,18)19)6-12(4-9)16(20,21)22/h3-4,6,10,13,23H,2,5,7-8H2,1H3
InChIKeyXQVTYBMOHQDAHS-UHFFFAOYSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate (CID 42776881) is ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate?
The InChIKey is XQVTYBMOHQDAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO2/c1-2-25-14(24)13-5-10(13)8-23-7-9-3-11(15(17,18)19)6-12(4-9)16(20,21)22/h3-4,6,10,13,23H,2,5,7-8H2,1H3.
What are the key properties of ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate?
ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate has a molecular weight of 369.31 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 42776881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).