benzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate

C17H14Cl2FNO2 — CID 169471411

IUPACbenzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cc(F)c(Cl)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C17H14Cl2FNO2/c18-14-9-13(10-15(20)16(14)19)7-4-8-21-17(22)23-11-12-5-2-1-3-6-12/h1-7,9-10H,8,11H2,(H,21,22)
InChIKeyXURQFRRHTWJPQN-UHFFFAOYSA-N
MW354.21 g/mol
LogP5.07
Rot. Bonds5

About benzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate

benzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate (PubChem CID 169471411) has the molecular formula C17H14Cl2FNO2 and a molecular weight of 354.21 g/mol. Its IUPAC name is benzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate
PubChem CID169471411
Molecular FormulaC17H14Cl2FNO2
Molecular Weight354.21 g/mol
Exact Mass353.04
IUPAC Namebenzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cc(F)c(Cl)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C17H14Cl2FNO2/c18-14-9-13(10-15(20)16(14)19)7-4-8-21-17(22)23-11-12-5-2-1-3-6-12/h1-7,9-10H,8,11H2,(H,21,22)
InChIKeyXURQFRRHTWJPQN-UHFFFAOYSA-N
XLogP5.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.21
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate (CID 169471411) is benzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate is O=C(NCC=Cc1cc(F)c(Cl)c(Cl)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate?
The InChIKey is XURQFRRHTWJPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FNO2/c18-14-9-13(10-15(20)16(14)19)7-4-8-21-17(22)23-11-12-5-2-1-3-6-12/h1-7,9-10H,8,11H2,(H,21,22).
What are the key properties of benzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate?
benzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate has a molecular weight of 354.21 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169471411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).