2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate

C12H12F5NO2 — CID 61067667

IUPAC2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H12F5NO2/c1-7(9-5-8(13)3-4-10(9)14)18(2)11(19)20-6-12(15,16)17/h3-5,7H,6H2,1-2H3
InChIKeyKRICOVPCTJDNAD-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.66
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate

2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate (PubChem CID 61067667) has the molecular formula C12H12F5NO2 and a molecular weight of 297.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
PubChem CID61067667
Molecular FormulaC12H12F5NO2
Molecular Weight297.22 g/mol
Exact Mass297.08
IUPAC Name2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H12F5NO2/c1-7(9-5-8(13)3-4-10(9)14)18(2)11(19)20-6-12(15,16)17/h3-5,7H,6H2,1-2H3
InChIKeyKRICOVPCTJDNAD-UHFFFAOYSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788857
N-[1-(2,5-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62726518
3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049111
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2-(methylamino)propanamide
CID 62637683
N-[1-(2,5-difluorophenyl)ethyl]-N-methylhexanamide
CID 86925812
2,2,2-trifluoroethyl N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]carbamate
CID 61066824
ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate
CID 94417360
1-(2,5-difluorophenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82712392
trans-(1S,3S)-3-amino-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-N-methylcyclopentane-1-carboxamide
CID 124515814
2-(1-aminocyclobutyl)-N-[1-(2,5-difluorophenyl)ethyl]-N-methylacetamide
CID 79853913
2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate
CID 169112090
cis-(1S,3R)-3-amino-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-N-methylcyclopentane-1-carboxamide
CID 124678581

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate (CID 61067667) is 2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate is CC(c1cc(F)ccc1F)N(C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate?
The InChIKey is KRICOVPCTJDNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2/c1-7(9-5-8(13)3-4-10(9)14)18(2)11(19)20-6-12(15,16)17/h3-5,7H,6H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate?
2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate has a molecular weight of 297.22 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 61067667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).