1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C15H17Cl2FN2O2 — CID 167753113

IUPAC1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESCC(NC(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2FN2O2/c1-7(9-5-12(18)11(17)6-10(9)16)19-15(21)20-13-4-8-2-3-14(13)22-8/h5-8,13-14H,2-4H2,1H3,(H2,19,20,21)/t7?,8-,13+,14+/m0/s1
InChIKeyYQJLIJYFOHGCBO-FHHDQOFOSA-N
MW347.22 g/mol
LogP3.81
Rot. Bonds3

About 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 167753113) has the molecular formula C15H17Cl2FN2O2 and a molecular weight of 347.22 g/mol. Its IUPAC name is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID167753113
Molecular FormulaC15H17Cl2FN2O2
Molecular Weight347.22 g/mol
Exact Mass346.07
IUPAC Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESCC(NC(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2FN2O2/c1-7(9-5-12(18)11(17)6-10(9)16)19-15(21)20-13-4-8-2-3-14(13)22-8/h5-8,13-14H,2-4H2,1H3,(H2,19,20,21)/t7?,8-,13+,14+/m0/s1
InChIKeyYQJLIJYFOHGCBO-FHHDQOFOSA-N
XLogP3.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 167753113) is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is CC(NC(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is YQJLIJYFOHGCBO-FHHDQOFOSA-N. The full InChI is InChI=1S/C15H17Cl2FN2O2/c1-7(9-5-12(18)11(17)6-10(9)16)19-15(21)20-13-4-8-2-3-14(13)22-8/h5-8,13-14H,2-4H2,1H3,(H2,19,20,21)/t7?,8-,13+,14+/m0/s1.
What are the key properties of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 347.22 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 167753113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).