2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate

C12H14F3NO4 — CID 65173485

IUPAC2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OCC(F)(F)F)cc1OC
InChIInChI=1S/C12H14F3NO4/c1-18-9-4-3-8(5-10(9)19-2)6-16-11(17)20-7-12(13,14)15/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyZXGOCMTVGIFMKJ-UHFFFAOYSA-N
MW293.24 g/mol
LogP2.49
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate

2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 65173485) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
PubChem CID65173485
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OCC(F)(F)F)cc1OC
InChIInChI=1S/C12H14F3NO4/c1-18-9-4-3-8(5-10(9)19-2)6-16-11(17)20-7-12(13,14)15/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyZXGOCMTVGIFMKJ-UHFFFAOYSA-N
XLogP2.49
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide
CID 119283499
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 61382490
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 9082453
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 38268450
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111
2-[3,5-bis(trifluoromethyl)phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 16526066
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504270

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate (CID 65173485) is 2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CNC(=O)OCC(F)(F)F)cc1OC.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is ZXGOCMTVGIFMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4/c1-18-9-4-3-8(5-10(9)19-2)6-16-11(17)20-7-12(13,14)15/h3-5H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate?
2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 293.24 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 65173485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).