benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate

C13H13ClF3NO3 — CID 104701540

IUPACbenzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(CCl)CN(CC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C13H13ClF3NO3/c14-6-11(19)7-18(9-13(15,16)17)12(20)21-8-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyRIGAPDJCEVHUDY-UHFFFAOYSA-N
MW323.70 g/mol
LogP3.00
Rot. Bonds6

About benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate

benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 104701540) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID104701540
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Namebenzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(CCl)CN(CC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C13H13ClF3NO3/c14-6-11(19)7-18(9-13(15,16)17)12(20)21-8-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyRIGAPDJCEVHUDY-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N,N-bis[2-(trifluoromethoxy)ethyl]carbamate
CID 121233905
benzyl N-benzyl-N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 132938956
benzyl 5-chloro-4-oxopentanoate
CID 150288604
benzyl 2-chloroacetate
CID 8786
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl 6-chloro-5-oxohexanoate
CID 170561744
benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate
CID 104700936
benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate
CID 165482941
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N-amino-N-phenylcarbamate
CID 54267520

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate (CID 104701540) is benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate is O=C(CCl)CN(CC(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is RIGAPDJCEVHUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c14-6-11(19)7-18(9-13(15,16)17)12(20)21-8-10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate?
benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 323.70 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-chloro-2-oxopropyl)-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 104701540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).