3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea

C16H16ClFN2O — CID 2476713

IUPAC3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea
SMILESCc1ccc(NC(=O)N(C)Cc2ccccc2F)cc1Cl
InChIInChI=1S/C16H16ClFN2O/c1-11-7-8-13(9-14(11)17)19-16(21)20(2)10-12-5-3-4-6-15(12)18/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyHESDBNYJPYWSJV-UHFFFAOYSA-N
MW306.77 g/mol
LogP4.45
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea

3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea (PubChem CID 2476713) has the molecular formula C16H16ClFN2O and a molecular weight of 306.77 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea
PubChem CID2476713
Molecular FormulaC16H16ClFN2O
Molecular Weight306.77 g/mol
Exact Mass306.09
IUPAC Name3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea
SMILESCc1ccc(NC(=O)N(C)Cc2ccccc2F)cc1Cl
InChIInChI=1S/C16H16ClFN2O/c1-11-7-8-13(9-14(11)17)19-16(21)20(2)10-12-5-3-4-6-15(12)18/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyHESDBNYJPYWSJV-UHFFFAOYSA-N
XLogP4.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3,4-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea
CID 24528585
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 24528577
3-(3,5-difluorophenyl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 86988105
1-methyl-1-[(2-methylphenyl)methyl]-3-naphthalen-2-ylurea
CID 78871918
N-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348081
1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea
CID 8768680
N-[3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]amino]phenyl]acetamide
CID 86987874
4-N-(3-chloro-4-methylphenyl)-2-N-[(2-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 109086459
1-(3-chloro-4-methylphenyl)-3-(2,6-difluorophenyl)urea
CID 108991867
N-(3-chloro-4-methylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 60615922
N-[(2-fluorophenyl)methyl]-N-methylcarbamoyl chloride
CID 79886378
1-[(2-fluorophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 115575226

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea (CID 2476713) is 3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea is Cc1ccc(NC(=O)N(C)Cc2ccccc2F)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea?
The InChIKey is HESDBNYJPYWSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O/c1-11-7-8-13(9-14(11)17)19-16(21)20(2)10-12-5-3-4-6-15(12)18/h3-9H,10H2,1-2H3,(H,19,21).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea?
3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea has a molecular weight of 306.77 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 2476713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).