2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate

C13H17F3N2O2 — CID 65173936

IUPAC2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate
SMILESCN(CCCNC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H17F3N2O2/c1-18(11-6-3-2-4-7-11)9-5-8-17-12(19)20-10-13(14,15)16/h2-4,6-7H,5,8-10H2,1H3,(H,17,19)
InChIKeyWAAKRSFXIRIDTB-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.80
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate

2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate (PubChem CID 65173936) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate
PubChem CID65173936
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate
SMILESCN(CCCNC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H17F3N2O2/c1-18(11-6-3-2-4-7-11)9-5-8-17-12(19)20-10-13(14,15)16/h2-4,6-7H,5,8-10H2,1H3,(H,17,19)
InChIKeyWAAKRSFXIRIDTB-UHFFFAOYSA-N
XLogP2.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl N-[2-(N-methylanilino)ethyl]carbamate
CID 65173791
1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 60548052
2-methyl-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 154634175
3-amino-3-methyl-N-[3-(N-methylanilino)propyl]butanamide
CID 64685522
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
2-methyl-2-(methylamino)-N-[3-(N-methylanilino)propyl]propanamide
CID 62834119
2-[methyl-[3-(N-methylanilino)propylcarbamoyl]amino]acetic acid
CID 43135762
3-amino-N-[3-(N-methylanilino)propyl]butanamide
CID 60835666
N-[3-(N-methylanilino)propyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 44758028
1-benzyl-3-[3-(N-methylanilino)propyl]urea
CID 3497237
N-[3-(N-methylanilino)propyl]pentanamide
CID 78799629
methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate
CID 27746721

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate (CID 65173936) is 2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate is CN(CCCNC(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate?
The InChIKey is WAAKRSFXIRIDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-18(11-6-3-2-4-7-11)9-5-8-17-12(19)20-10-13(14,15)16/h2-4,6-7H,5,8-10H2,1H3,(H,17,19).
What are the key properties of 2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate?
2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate has a molecular weight of 290.29 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate is sourced from PubChem (CID 65173936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).