2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate

C13H11ClF3N3O3 — CID 60560770

IUPAC2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate
SMILESN#Cc1ccc(NC(=O)CCNC(=O)OCC(F)(F)F)cc1Cl
InChIInChI=1S/C13H11ClF3N3O3/c14-10-5-9(2-1-8(10)6-18)20-11(21)3-4-19-12(22)23-7-13(15,16)17/h1-2,5H,3-4,7H2,(H,19,22)(H,20,21)
InChIKeyJBANYOSVFDMVBM-UHFFFAOYSA-N
MW349.70 g/mol
LogP2.83
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate

2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate (PubChem CID 60560770) has the molecular formula C13H11ClF3N3O3 and a molecular weight of 349.70 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate
PubChem CID60560770
Molecular FormulaC13H11ClF3N3O3
Molecular Weight349.70 g/mol
Exact Mass349.04
IUPAC Name2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate
SMILESN#Cc1ccc(NC(=O)CCNC(=O)OCC(F)(F)F)cc1Cl
InChIInChI=1S/C13H11ClF3N3O3/c14-10-5-9(2-1-8(10)6-18)20-11(21)3-4-19-12(22)23-7-13(15,16)17/h1-2,5H,3-4,7H2,(H,19,22)(H,20,21)
InChIKeyJBANYOSVFDMVBM-UHFFFAOYSA-N
XLogP2.83
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate
CID 43168455
N-(3-chloro-4-cyanophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534784
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
2-(2-aminoethoxy)-N-(3-chloro-4-cyanophenyl)acetamide
CID 79463983
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767405
methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 4765001
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide
CID 55710958
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967515
N-(3-chloro-4-cyanophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 2448530
N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate (CID 60560770) is 2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate is N#Cc1ccc(NC(=O)CCNC(=O)OCC(F)(F)F)cc1Cl.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate?
The InChIKey is JBANYOSVFDMVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O3/c14-10-5-9(2-1-8(10)6-18)20-11(21)3-4-19-12(22)23-7-13(15,16)17/h1-2,5H,3-4,7H2,(H,19,22)(H,20,21).
What are the key properties of 2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate?
2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate has a molecular weight of 349.70 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate is sourced from PubChem (CID 60560770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).