1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea

C11H14ClFN2O — CID 78786317

IUPAC1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea
SMILESCC(C)(C)NC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C11H14ClFN2O/c1-11(2,3)15-10(16)14-9-6-7(12)4-5-8(9)13/h4-6H,1-3H3,(H2,14,15,16)
InChIKeyAAIKNYMOXRLYHO-UHFFFAOYSA-N
MW244.70 g/mol
LogP3.40
Rot. Bonds1

About 1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea

1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea (PubChem CID 78786317) has the molecular formula C11H14ClFN2O and a molecular weight of 244.70 g/mol. Its IUPAC name is 1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea
PubChem CID78786317
Molecular FormulaC11H14ClFN2O
Molecular Weight244.70 g/mol
Exact Mass244.08
IUPAC Name1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea
SMILESCC(C)(C)NC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C11H14ClFN2O/c1-11(2,3)15-10(16)14-9-6-7(12)4-5-8(9)13/h4-6H,1-3H3,(H2,14,15,16)
InChIKeyAAIKNYMOXRLYHO-UHFFFAOYSA-N
XLogP3.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791707
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 111925894
1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea
CID 64917889
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
CID 113218543
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide
CID 8768024
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
2-[(5-chloro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61265931
1-tert-butyl-3-(3,4-difluorophenyl)urea
CID 78786872
2,2-dichloro-N-(5-chloro-2-fluorophenyl)acetamide
CID 44519506
methyl N-(5-chloro-2-fluorophenyl)carbamate
CID 110778567
1-(2,5-dichlorophenyl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea
CID 103916783

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea?
The IUPAC name of 1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea (CID 78786317) is 1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea?
The canonical SMILES for 1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea is CC(C)(C)NC(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of 1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea?
The InChIKey is AAIKNYMOXRLYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O/c1-11(2,3)15-10(16)14-9-6-7(12)4-5-8(9)13/h4-6H,1-3H3,(H2,14,15,16).
What are the key properties of 1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea?
1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea has a molecular weight of 244.70 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea is sourced from PubChem (CID 78786317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).