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

C22H15Cl3F7N3O3 — CID 88864530

IUPAC2,2,2-trichloroethyl N-[3-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cc(C#N)cc(NC(=O)OCC(Cl)(Cl)Cl)c1
InChIInChI=1S/C22H15Cl3F7N3O3/c1-10-3-14(20(26,21(27,28)29)22(30,31)32)4-11(2)16(10)35-17(36)13-5-12(8-33)6-15(7-13)34-18(37)38-9-19(23,24)25/h3-7H,9H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyWBYDNEOEOYRKAR-UHFFFAOYSA-N
MW608.73 g/mol
LogP7.64
Rot. Bonds5

About 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

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 (PubChem CID 88864530) has the molecular formula C22H15Cl3F7N3O3 and a molecular weight of 608.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[3-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
PubChem CID88864530
Molecular FormulaC22H15Cl3F7N3O3
Molecular Weight608.73 g/mol
Exact Mass607.01
IUPAC Name2,2,2-trichloroethyl N-[3-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cc(C#N)cc(NC(=O)OCC(Cl)(Cl)Cl)c1
InChIInChI=1S/C22H15Cl3F7N3O3/c1-10-3-14(20(26,21(27,28)29)22(30,31)32)4-11(2)16(10)35-17(36)13-5-12(8-33)6-15(7-13)34-18(37)38-9-19(23,24)25/h3-7H,9H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyWBYDNEOEOYRKAR-UHFFFAOYSA-N
XLogP7.64
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cc(C#N)cc(NC(=O)OCC(Cl)(Cl)Cl)c1.
What is the InChIKey of 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?
The InChIKey is WBYDNEOEOYRKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3F7N3O3/c1-10-3-14(20(26,21(27,28)29)22(30,31)32)4-11(2)16(10)35-17(36)13-5-12(8-33)6-15(7-13)34-18(37)38-9-19(23,24)25/h3-7H,9H2,1-2H3,(H,34,37)(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 608.73 g/mol, XLogP of 7.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88864530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).