2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate

C21H17Cl3F6N2O4 — CID 23123829

IUPAC2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)OCC(Cl)(Cl)Cl)c1
InChIInChI=1S/C21H17Cl3F6N2O4/c1-10-6-13(19(35,20(25,26)27)21(28,29)30)7-11(2)15(10)32-16(33)12-4-3-5-14(8-12)31-17(34)36-9-18(22,23)24/h3-8,35H,9H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyZLKUJNNTXUPFRC-UHFFFAOYSA-N
MW581.72 g/mol
LogP6.79
Rot. Bonds5

About 2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate

2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate (PubChem CID 23123829) has the molecular formula C21H17Cl3F6N2O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
PubChem CID23123829
Molecular FormulaC21H17Cl3F6N2O4
Molecular Weight581.72 g/mol
Exact Mass580.02
IUPAC Name2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)OCC(Cl)(Cl)Cl)c1
InChIInChI=1S/C21H17Cl3F6N2O4/c1-10-6-13(19(35,20(25,26)27)21(28,29)30)7-11(2)15(10)32-16(33)12-4-3-5-14(8-12)31-17(34)36-9-18(22,23)24/h3-8,35H,9H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyZLKUJNNTXUPFRC-UHFFFAOYSA-N
XLogP6.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl N-[3-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
CID 88864530
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate
CID 87361726
ethyl N-[3-[(4-chlorophenyl)carbamoyl]phenyl]carbamate
CID 26688111
[2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate
CID 87361800
2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]phenyl]propanoic acid
CID 87301094
ethyl N-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]carbamate
CID 17427553
N-[3-[[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 59202070
2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 87298684
2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 39871511
2-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 58399658
ethyl N-[3-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl]carbamate
CID 9270970

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate (CID 23123829) is 2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)OCC(Cl)(Cl)Cl)c1.
What is the InChIKey of 2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate?
The InChIKey is ZLKUJNNTXUPFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3F6N2O4/c1-10-6-13(19(35,20(25,26)27)21(28,29)30)7-11(2)15(10)32-16(33)12-4-3-5-14(8-12)31-17(34)36-9-18(22,23)24/h3-8,35H,9H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate?
2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate has a molecular weight of 581.72 g/mol, XLogP of 6.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 23123829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).