methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate

C19H15F9N2O2 — CID 59343867

IUPACmethyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C19H15F9N2O2/c1-32-16(31)30(9-11-6-12(17(20,21)22)2-3-15(11)29)8-10-4-13(18(23,24)25)7-14(5-10)19(26,27)28/h2-7H,8-9,29H2,1H3
InChIKeyIWKZNTAUUCLTQU-UHFFFAOYSA-N
MW474.32 g/mol
LogP6.09
Rot. Bonds4

About methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate

methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 59343867) has the molecular formula C19H15F9N2O2 and a molecular weight of 474.32 g/mol. Its IUPAC name is methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID59343867
Molecular FormulaC19H15F9N2O2
Molecular Weight474.32 g/mol
Exact Mass474.10
IUPAC Namemethyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C19H15F9N2O2/c1-32-16(31)30(9-11-6-12(17(20,21)22)2-3-15(11)29)8-10-4-13(18(23,24)25)7-14(5-10)19(26,27)28/h2-7H,8-9,29H2,1H3
InChIKeyIWKZNTAUUCLTQU-UHFFFAOYSA-N
XLogP6.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.32
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (CID 59343867) is methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1N.
What is the InChIKey of methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is IWKZNTAUUCLTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F9N2O2/c1-32-16(31)30(9-11-6-12(17(20,21)22)2-3-15(11)29)8-10-4-13(18(23,24)25)7-14(5-10)19(26,27)28/h2-7H,8-9,29H2,1H3.
What are the key properties of methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 474.32 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 59343867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).