2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate

C16H14Cl3NO3 — CID 11773241

IUPAC2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate
SMILESO=C(NCCC(=O)c1ccc2ccccc2c1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl3NO3/c17-16(18,19)10-23-15(22)20-8-7-14(21)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9H,7-8,10H2,(H,20,22)
InChIKeyYPSYAJJERVXFHP-UHFFFAOYSA-N
MW374.65 g/mol
LogP4.51
Rot. Bonds5

About 2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate

2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate (PubChem CID 11773241) has the molecular formula C16H14Cl3NO3 and a molecular weight of 374.65 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate
PubChem CID11773241
Molecular FormulaC16H14Cl3NO3
Molecular Weight374.65 g/mol
Exact Mass373.00
IUPAC Name2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate
SMILESO=C(NCCC(=O)c1ccc2ccccc2c1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl3NO3/c17-16(18,19)10-23-15(22)20-8-7-14(21)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9H,7-8,10H2,(H,20,22)
InChIKeyYPSYAJJERVXFHP-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.65
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
7-hydroxy-1-naphthalen-2-ylheptan-1-one
CID 142086733
8-hydroxy-1-naphthalen-2-yloctan-1-one
CID 23072385
N-ethyl-4-naphthalen-2-yl-4-oxobutanamide
CID 9076388
1-naphthalen-2-yl-3-(1-phenylethylamino)propan-1-one
CID 70926564
tert-butyl N-[3-(3-carbamoyloxyphenyl)-3-oxopropyl]carbamate
CID 174622949
N-[4-(4-aminophenyl)-4-oxobutyl]naphthalene-2-carboxamide
CID 161474898
ethyl 2-[4-[(3-naphthalen-2-yl-3-oxopropyl)amino]phenyl]acetate
CID 17138723
bis(2-naphthalen-2-yl-2-oxoethoxy)-oxophosphanium
CID 174874865
3-(naphthalen-2-yloxycarbonylamino)propanoic acid
CID 82300933
N-[3-(2-aminoethylamino)-3-oxopropyl]naphthalene-2-carboxamide
CID 119384874
N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate (CID 11773241) is 2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate is O=C(NCCC(=O)c1ccc2ccccc2c1)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate?
The InChIKey is YPSYAJJERVXFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NO3/c17-16(18,19)10-23-15(22)20-8-7-14(21)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9H,7-8,10H2,(H,20,22).
What are the key properties of 2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate?
2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate has a molecular weight of 374.65 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(3-naphthalen-2-yl-3-oxopropyl)carbamate is sourced from PubChem (CID 11773241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).