2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate

C12H13ClF3NO3 — CID 103970608

IUPAC2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1C(F)(F)F)OCCOCCCl
InChIInChI=1S/C12H13ClF3NO3/c13-5-6-19-7-8-20-11(18)17-10-4-2-1-3-9(10)12(14,15)16/h1-4H,5-8H2,(H,17,18)
InChIKeyYTENPPCIDLEHDK-UHFFFAOYSA-N
MW311.69 g/mol
LogP3.51
Rot. Bonds6

About 2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate

2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate (PubChem CID 103970608) has the molecular formula C12H13ClF3NO3 and a molecular weight of 311.69 g/mol. Its IUPAC name is 2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate
PubChem CID103970608
Molecular FormulaC12H13ClF3NO3
Molecular Weight311.69 g/mol
Exact Mass311.05
IUPAC Name2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1C(F)(F)F)OCCOCCCl
InChIInChI=1S/C12H13ClF3NO3/c13-5-6-19-7-8-20-11(18)17-10-4-2-1-3-9(10)12(14,15)16/h1-4H,5-8H2,(H,17,18)
InChIKeyYTENPPCIDLEHDK-UHFFFAOYSA-N
XLogP3.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloropentyl N-[2-(trifluoromethyl)phenyl]carbamate
CID 103970739
2-(2-chloroethoxy)ethyl N-(2,4-difluorophenyl)carbamate
CID 113360062
[(Z)-1,2-dichloroethylideneamino] N-[2-(trifluoromethyl)phenyl]carbamate
CID 98107995
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
[(E)-1-chloroethylideneamino] N-[2-(trifluoromethyl)phenyl]carbamate
CID 5466027
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791
2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
2-amino-5-methoxy-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81082297
2-pyridin-2-ylethyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
CID 3350634
(Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 7315411
2-hydroxyethyl N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
CID 79349053

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate (CID 103970608) is 2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate is O=C(Nc1ccccc1C(F)(F)F)OCCOCCCl.
What is the InChIKey of 2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate?
The InChIKey is YTENPPCIDLEHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3/c13-5-6-19-7-8-20-11(18)17-10-4-2-1-3-9(10)12(14,15)16/h1-4H,5-8H2,(H,17,18).
What are the key properties of 2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate?
2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 311.69 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)ethyl N-[2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 103970608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).