1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea

C9H10ClFN2O — CID 2804468

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea
SMILESCNC(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C9H10ClFN2O/c1-12-9(14)13-5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3,(H2,12,13,14)
InChIKeyFVBYKWBMJQUZTR-UHFFFAOYSA-N
MW216.64 g/mol
LogP1.91
Rot. Bonds2

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea

1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea (PubChem CID 2804468) has the molecular formula C9H10ClFN2O and a molecular weight of 216.64 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea
PubChem CID2804468
Molecular FormulaC9H10ClFN2O
Molecular Weight216.64 g/mol
Exact Mass216.05
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea
SMILESCNC(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C9H10ClFN2O/c1-12-9(14)13-5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3,(H2,12,13,14)
InChIKeyFVBYKWBMJQUZTR-UHFFFAOYSA-N
XLogP1.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.64
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea (CID 2804468) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea is CNC(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea?
The InChIKey is FVBYKWBMJQUZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2O/c1-12-9(14)13-5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3,(H2,12,13,14).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea?
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea has a molecular weight of 216.64 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methylurea is sourced from PubChem (CID 2804468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).