[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate

C17H13Cl2F3N2O3 — CID 122188848

IUPAC[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate
SMILESO=C(NCCCl)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13Cl2F3N2O3/c18-7-8-23-16(26)27-14-6-3-11(19)9-13(14)15(25)24-12-4-1-10(2-5-12)17(20,21)22/h1-6,9H,7-8H2,(H,23,26)(H,24,25)
InChIKeyBEWYUDMYAZSSQQ-UHFFFAOYSA-N
MW421.20 g/mol
LogP4.94
Rot. Bonds5

About [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate

[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate (PubChem CID 122188848) has the molecular formula C17H13Cl2F3N2O3 and a molecular weight of 421.20 g/mol. Its IUPAC name is [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate.

Molecular Properties

Compound Name[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate
PubChem CID122188848
Molecular FormulaC17H13Cl2F3N2O3
Molecular Weight421.20 g/mol
Exact Mass420.03
IUPAC Name[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate
SMILESO=C(NCCCl)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13Cl2F3N2O3/c18-7-8-23-16(26)27-14-6-3-11(19)9-13(14)15(25)24-12-4-1-10(2-5-12)17(20,21)22/h1-6,9H,7-8H2,(H,23,26)(H,24,25)
InChIKeyBEWYUDMYAZSSQQ-UHFFFAOYSA-N
XLogP4.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.20
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-cyclohexylcarbamate
CID 155556041
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] N-hexylcarbamate
CID 46231907
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] N-phenylcarbamate
CID 127028067
[4-chloro-2-[(3-chlorophenyl)carbamoyl]phenyl] N-hexylcarbamate
CID 46231642
[4-chloro-2-[(3-chlorophenyl)carbamoyl]phenyl] N-decylcarbamate
CID 46231703
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] acetate
CID 35214415
[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate
CID 91386618
5-chloro-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684275
4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 102358374
4,5-dichloro-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 134151897
2,5-dimethyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 7777818
[4-chloro-2-[(4-fluorophenyl)carbamoyl]phenyl] N,N-dimethylcarbamate
CID 118707131

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate?
The IUPAC name of [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate (CID 122188848) is [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate.
What is the SMILES notation for [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate?
The canonical SMILES for [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate is O=C(NCCCl)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate?
The InChIKey is BEWYUDMYAZSSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O3/c18-7-8-23-16(26)27-14-6-3-11(19)9-13(14)15(25)24-12-4-1-10(2-5-12)17(20,21)22/h1-6,9H,7-8H2,(H,23,26)(H,24,25).
What are the key properties of [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate?
[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate has a molecular weight of 421.20 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate is sourced from PubChem (CID 122188848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).