benzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate

C20H18Cl2F3NO3 — CID 88708450

IUPACbenzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)(C(=O)Cl)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H18Cl2F3NO3/c1-12(2)19(17(22)27,14-8-9-15(16(21)10-14)20(23,24)25)26-18(28)29-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyQPXRKPAQLPYDRB-UHFFFAOYSA-N
MW448.27 g/mol
LogP5.90
Rot. Bonds6

About benzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 88708450) has the molecular formula C20H18Cl2F3NO3 and a molecular weight of 448.27 g/mol. Its IUPAC name is benzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID88708450
Molecular FormulaC20H18Cl2F3NO3
Molecular Weight448.27 g/mol
Exact Mass447.06
IUPAC Namebenzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)(C(=O)Cl)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H18Cl2F3NO3/c1-12(2)19(17(22)27,14-8-9-15(16(21)10-14)20(23,24)25)26-18(28)29-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyQPXRKPAQLPYDRB-UHFFFAOYSA-N
XLogP5.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.27
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 88708450) is benzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)(C(=O)Cl)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of benzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QPXRKPAQLPYDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3NO3/c1-12(2)19(17(22)27,14-8-9-15(16(21)10-14)20(23,24)25)26-18(28)29-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,26,28).
What are the key properties of benzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 448.27 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-chloro-2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88708450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).