1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea

C21H18ClFN2O — CID 108896524

IUPAC1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea
SMILESO=C(Nc1c(F)cccc1Cl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H18ClFN2O/c22-18-12-7-13-19(23)20(18)24-21(26)25(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,24,26)
InChIKeyVBGMGEUMBZRMSQ-UHFFFAOYSA-N
MW368.84 g/mol
LogP5.71
Rot. Bonds5

About 1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea

1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea (PubChem CID 108896524) has the molecular formula C21H18ClFN2O and a molecular weight of 368.84 g/mol. Its IUPAC name is 1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea.

Molecular Properties

Compound Name1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea
PubChem CID108896524
Molecular FormulaC21H18ClFN2O
Molecular Weight368.84 g/mol
Exact Mass368.11
IUPAC Name1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea
SMILESO=C(Nc1c(F)cccc1Cl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H18ClFN2O/c22-18-12-7-13-19(23)20(18)24-21(26)25(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,24,26)
InChIKeyVBGMGEUMBZRMSQ-UHFFFAOYSA-N
XLogP5.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.84
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea
CID 3325886
2-[carboxymethyl-[(2,6-difluorophenyl)carbamoyl]amino]acetic acid
CID 63644934
1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea
CID 3060889
1,1-dibenzyl-3-(2-ethyl-6-methylphenyl)urea
CID 3835143
1-(2-aminoethyl)-1-benzyl-3-(2-fluorophenyl)urea
CID 61014414
N',N'-dibenzyl-N-(2,3-dichlorophenyl)oxamide
CID 108500761
N-(2-chloro-6-fluorophenyl)-2-(4-sulfanylphenyl)acetamide
CID 107036138
[2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820802
1-(2-chloro-6-fluorophenyl)-3-methylurea
CID 21161279
3-(2,6-difluorophenyl)-1,1-dipropylurea
CID 108991003
1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 1057646
3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114899076

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea?
The IUPAC name of 1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea (CID 108896524) is 1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea.
What is the SMILES notation for 1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea?
The canonical SMILES for 1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea is O=C(Nc1c(F)cccc1Cl)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea?
The InChIKey is VBGMGEUMBZRMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O/c22-18-12-7-13-19(23)20(18)24-21(26)25(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,24,26).
What are the key properties of 1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea?
1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea has a molecular weight of 368.84 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea is sourced from PubChem (CID 108896524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).