1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea

C9H10ClFN2O — CID 115603858

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
SMILESCNC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H10ClFN2O/c1-12-9(14)13-5-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H2,12,13,14)
InChIKeyHRVXQMMDDRVLAH-UHFFFAOYSA-N
MW216.64 g/mol
LogP1.91
Rot. Bonds2

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea

1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea (PubChem CID 115603858) has the molecular formula C9H10ClFN2O and a molecular weight of 216.64 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
PubChem CID115603858
Molecular FormulaC9H10ClFN2O
Molecular Weight216.64 g/mol
Exact Mass216.05
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
SMILESCNC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H10ClFN2O/c1-12-9(14)13-5-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H2,12,13,14)
InChIKeyHRVXQMMDDRVLAH-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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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757
1-[(4-chloro-3-methylphenyl)methyl]-3-methylurea
CID 131998616
1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110922317
1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338386
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
N-[(3-chloro-4-fluorophenyl)methyl]-2-oxoacetamide
CID 115166258
1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
CID 62532764
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide
CID 80591814
4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76946175
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
2-hydroxyethyl N-[(3-chloro-4-fluorophenyl)methyl]carbamate
CID 79349579

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea (CID 115603858) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea is CNC(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea?
The InChIKey is HRVXQMMDDRVLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2O/c1-12-9(14)13-5-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H2,12,13,14).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea?
1-[(3-chloro-4-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-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea is sourced from PubChem (CID 115603858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).