1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea

C10H18ClFN2O3 — CID 554884

IUPAC1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea
SMILESCC1(C)OCC(CF)(NC(=O)NCCCl)CO1
InChIInChI=1S/C10H18ClFN2O3/c1-9(2)16-6-10(5-12,7-17-9)14-8(15)13-4-3-11/h3-7H2,1-2H3,(H2,13,14,15)
InChIKeyBMBHWUSXTSVHMS-UHFFFAOYSA-N
MW268.72 g/mol
LogP1.02
Rot. Bonds4

About 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea

1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea (PubChem CID 554884) has the molecular formula C10H18ClFN2O3 and a molecular weight of 268.72 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea
PubChem CID554884
Molecular FormulaC10H18ClFN2O3
Molecular Weight268.72 g/mol
Exact Mass268.10
IUPAC Name1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea
SMILESCC1(C)OCC(CF)(NC(=O)NCCCl)CO1
InChIInChI=1S/C10H18ClFN2O3/c1-9(2)16-6-10(5-12,7-17-9)14-8(15)13-4-3-11/h3-7H2,1-2H3,(H2,13,14,15)
InChIKeyBMBHWUSXTSVHMS-UHFFFAOYSA-N
XLogP1.02
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea (CID 554884) is 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea is CC1(C)OCC(CF)(NC(=O)NCCCl)CO1.
What is the InChIKey of 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea?
The InChIKey is BMBHWUSXTSVHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClFN2O3/c1-9(2)16-6-10(5-12,7-17-9)14-8(15)13-4-3-11/h3-7H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea?
1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea has a molecular weight of 268.72 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]urea is sourced from PubChem (CID 554884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).