1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea

C16H19ClF2N2O2 — CID 97076162

IUPAC1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea
SMILESO=C(Nc1cc(F)c(F)cc1Cl)N[C@@H]1CCOC2(CCCC2)C1
InChIInChI=1S/C16H19ClF2N2O2/c17-11-7-12(18)13(19)8-14(11)21-15(22)20-10-3-6-23-16(9-10)4-1-2-5-16/h7-8,10H,1-6,9H2,(H2,20,21,22)/t10-/m1/s1
InChIKeyPFCKUGROZHTCGR-SNVBAGLBSA-N
MW344.79 g/mol
LogP4.23
Rot. Bonds2

About 1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea

1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea (PubChem CID 97076162) has the molecular formula C16H19ClF2N2O2 and a molecular weight of 344.79 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea
PubChem CID97076162
Molecular FormulaC16H19ClF2N2O2
Molecular Weight344.79 g/mol
Exact Mass344.11
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea
SMILESO=C(Nc1cc(F)c(F)cc1Cl)N[C@@H]1CCOC2(CCCC2)C1
InChIInChI=1S/C16H19ClF2N2O2/c17-11-7-12(18)13(19)8-14(11)21-15(22)20-10-3-6-23-16(9-10)4-1-2-5-16/h7-8,10H,1-6,9H2,(H2,20,21,22)/t10-/m1/s1
InChIKeyPFCKUGROZHTCGR-SNVBAGLBSA-N
XLogP4.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 54.23
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-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea (CID 97076162) is 1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea is O=C(Nc1cc(F)c(F)cc1Cl)N[C@@H]1CCOC2(CCCC2)C1.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea?
The InChIKey is PFCKUGROZHTCGR-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19ClF2N2O2/c17-11-7-12(18)13(19)8-14(11)21-15(22)20-10-3-6-23-16(9-10)4-1-2-5-16/h7-8,10H,1-6,9H2,(H2,20,21,22)/t10-/m1/s1.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea?
1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea has a molecular weight of 344.79 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea is sourced from PubChem (CID 97076162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).