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

C10H17ClFN3O4 — CID 14944806

IUPAC1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea
SMILESCC1(C)OCC(CF)(NC(=O)N(CCCl)N=O)CO1
InChIInChI=1S/C10H17ClFN3O4/c1-9(2)18-6-10(5-12,7-19-9)13-8(16)15(14-17)4-3-11/h3-7H2,1-2H3,(H,13,16)
InChIKeyPBSYCZWUSAXJIA-UHFFFAOYSA-N
MW297.71 g/mol
LogP1.41
Rot. Bonds5

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

1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea (PubChem CID 14944806) has the molecular formula C10H17ClFN3O4 and a molecular weight of 297.71 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea
PubChem CID14944806
Molecular FormulaC10H17ClFN3O4
Molecular Weight297.71 g/mol
Exact Mass297.09
IUPAC Name1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea
SMILESCC1(C)OCC(CF)(NC(=O)N(CCCl)N=O)CO1
InChIInChI=1S/C10H17ClFN3O4/c1-9(2)18-6-10(5-12,7-19-9)13-8(16)15(14-17)4-3-11/h3-7H2,1-2H3,(H,13,16)
InChIKeyPBSYCZWUSAXJIA-UHFFFAOYSA-N
XLogP1.41
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea (CID 14944806) is 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea is CC1(C)OCC(CF)(NC(=O)N(CCCl)N=O)CO1.
What is the InChIKey of 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea?
The InChIKey is PBSYCZWUSAXJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClFN3O4/c1-9(2)18-6-10(5-12,7-19-9)13-8(16)15(14-17)4-3-11/h3-7H2,1-2H3,(H,13,16).
What are the key properties of 1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea?
1-(2-chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea has a molecular weight of 297.71 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1-nitrosourea is sourced from PubChem (CID 14944806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).