3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea

C13H16ClFN2O3 — CID 72903387

IUPAC3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
SMILESCN(CC1COCCO1)C(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFN2O3/c1-17(7-9-8-19-5-6-20-9)13(18)16-11-4-2-3-10(14)12(11)15/h2-4,9H,5-8H2,1H3,(H,16,18)
InChIKeyWUSDKBPUIKWOHB-UHFFFAOYSA-N
MW302.73 g/mol
LogP2.36
Rot. Bonds3

About 3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea

3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea (PubChem CID 72903387) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
PubChem CID72903387
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
SMILESCN(CC1COCCO1)C(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFN2O3/c1-17(7-9-8-19-5-6-20-9)13(18)16-11-4-2-3-10(14)12(11)15/h2-4,9H,5-8H2,1H3,(H,16,18)
InChIKeyWUSDKBPUIKWOHB-UHFFFAOYSA-N
XLogP2.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-2-fluorophenyl)carbamoyl-methylamino]acetic acid
CID 43135927
3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea
CID 125176934
3-(3-chloro-2-methylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875829
3-(3-chloro-2-fluorophenyl)-1-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-methylurea
CID 72915964
3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
CID 118795545
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea
CID 126448234
N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide
CID 166418424
3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 97150380
3-(3-chloro-2-fluorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
CID 60577089
2-chloro-6-[[cyclopropylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63724321
1,4-dioxan-2-ylmethyl(methyl)carbamic acid
CID 68851137
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide
CID 86287110

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea (CID 72903387) is 3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea is CN(CC1COCCO1)C(=O)Nc1cccc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea?
The InChIKey is WUSDKBPUIKWOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-17(7-9-8-19-5-6-20-9)13(18)16-11-4-2-3-10(14)12(11)15/h2-4,9H,5-8H2,1H3,(H,16,18).
What are the key properties of 3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea?
3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea has a molecular weight of 302.73 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea is sourced from PubChem (CID 72903387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).