1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea

C10H12ClFN2O — CID 106441663

IUPAC1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea
SMILESCN(CCCl)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C10H12ClFN2O/c1-14(7-6-11)10(15)13-9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyMGUAGOZLLWJAFQ-UHFFFAOYSA-N
MW230.67 g/mol
LogP2.53
Rot. Bonds3

About 1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea

1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea (PubChem CID 106441663) has the molecular formula C10H12ClFN2O and a molecular weight of 230.67 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea
PubChem CID106441663
Molecular FormulaC10H12ClFN2O
Molecular Weight230.67 g/mol
Exact Mass230.06
IUPAC Name1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea
SMILESCN(CCCl)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C10H12ClFN2O/c1-14(7-6-11)10(15)13-9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyMGUAGOZLLWJAFQ-UHFFFAOYSA-N
XLogP2.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethyl)-3-(4-fluorophenyl)-1-methylurea
CID 106441619
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
3-(4-fluorophenyl)-1-methyl-1-(2-piperidin-4-ylethyl)urea
CID 60913033
2-[(4-fluorophenyl)carbamoyl-methylamino]-N-phenylacetamide
CID 134121107
ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate
CID 47981222
3-(4-fluorophenyl)-1-methyl-1-(piperidin-2-ylmethyl)urea
CID 106629819
3-(4-fluorophenyl)-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 27868223
4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide
CID 46207010
2-chloro-N-(4-fluorophenyl)acetamide
CID 532065
2-[(4-fluorophenyl)carbamoyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 27869376
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea
CID 54991791

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea?
The IUPAC name of 1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea (CID 106441663) is 1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea is CN(CCCl)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea?
The InChIKey is MGUAGOZLLWJAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2O/c1-14(7-6-11)10(15)13-9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3,(H,13,15).
What are the key properties of 1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea?
1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea has a molecular weight of 230.67 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 106441663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).