2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate

C13H16F3NO3 — CID 65168993

IUPAC2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate
SMILESCN(CCCOc1ccccc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-17(12(18)20-10-13(14,15)16)8-5-9-19-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyGYAGIPBYPXPNPN-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.09
Rot. Bonds6

About 2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate

2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate (PubChem CID 65168993) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate
PubChem CID65168993
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate
SMILESCN(CCCOc1ccccc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-17(12(18)20-10-13(14,15)16)8-5-9-19-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyGYAGIPBYPXPNPN-UHFFFAOYSA-N
XLogP3.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
3-amino-N-methyl-N-(3-phenoxypropyl)propanamide;hydrochloride
CID 119294025
2,2,2-trifluoroethyl N-benzyl-N-methylcarbamate
CID 65173330
N-methyl-2-[(2-methylpropan-2-yl)oxy]-N-(3-phenoxypropyl)acetamide
CID 115949786
3-chloro-N-methyl-N-(3-phenoxypropyl)propanamide
CID 54874962
(2S)-2-amino-N,3,3-trimethyl-N-(3-phenoxypropyl)butanamide
CID 61162984
2-amino-N-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]acetamide
CID 60944728
3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea
CID 112825655
N-(5-aminopentyl)-N-methyl-3-phenoxypropanamide
CID 107206604
2,2,2-trifluoroethyl N-(2-hydroxyethyl)-N-methylcarbamate
CID 65169047
3-(aminomethyl)-N-methyl-N-(3-phenoxypropyl)pentanamide
CID 81087362
N-methyl-N-(3-phenoxypropyl)-3-pyridin-4-ylpropanamide
CID 60508904

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate (CID 65168993) is 2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate is CN(CCCOc1ccccc1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate?
The InChIKey is GYAGIPBYPXPNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-17(12(18)20-10-13(14,15)16)8-5-9-19-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate?
2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate has a molecular weight of 291.27 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate is sourced from PubChem (CID 65168993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).