1-butyl-3-(2-chloro-4,6-difluorophenyl)urea

C11H13ClF2N2O — CID 115871717

IUPAC1-butyl-3-(2-chloro-4,6-difluorophenyl)urea
SMILESCCCCNC(=O)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C11H13ClF2N2O/c1-2-3-4-15-11(17)16-10-8(12)5-7(13)6-9(10)14/h5-6H,2-4H2,1H3,(H2,15,16,17)
InChIKeyUQXKCBQBWZSWNQ-UHFFFAOYSA-N
MW262.69 g/mol
LogP3.54
Rot. Bonds4

About 1-butyl-3-(2-chloro-4,6-difluorophenyl)urea

1-butyl-3-(2-chloro-4,6-difluorophenyl)urea (PubChem CID 115871717) has the molecular formula C11H13ClF2N2O and a molecular weight of 262.69 g/mol. Its IUPAC name is 1-butyl-3-(2-chloro-4,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2-chloro-4,6-difluorophenyl)urea
PubChem CID115871717
Molecular FormulaC11H13ClF2N2O
Molecular Weight262.69 g/mol
Exact Mass262.07
IUPAC Name1-butyl-3-(2-chloro-4,6-difluorophenyl)urea
SMILESCCCCNC(=O)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C11H13ClF2N2O/c1-2-3-4-15-11(17)16-10-8(12)5-7(13)6-9(10)14/h5-6H,2-4H2,1H3,(H2,15,16,17)
InChIKeyUQXKCBQBWZSWNQ-UHFFFAOYSA-N
XLogP3.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4,6-difluorophenyl)-3-butylurea
CID 113218580
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]acetic acid
CID 83087152
1-(2-chloro-4,6-difluorophenyl)-3-methylurea
CID 21161536
5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid
CID 83079136
3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 83072644
1-(2-chloro-4,6-difluorophenyl)-3-propan-2-ylurea
CID 115871702
1-butyl-3-(3,5-dichloro-4-hydroxyphenyl)urea
CID 82884668
ethyl 2-(2-chloro-4,6-difluoroanilino)-2-oxoacetate
CID 83087259
(E)-4-[(2-chloro-4,6-difluorophenyl)carbamoylamino]but-2-enoic acid
CID 112746697
2-amino-N-(2-chloro-4,6-difluorophenyl)butanamide
CID 83088281
(2S)-2-amino-N-(2-chloro-4,6-difluorophenyl)butanamide
CID 83087285
N-[2-(2-chloro-4,6-difluoroanilino)ethyl]acetamide
CID 107529852

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-chloro-4,6-difluorophenyl)urea?
The IUPAC name of 1-butyl-3-(2-chloro-4,6-difluorophenyl)urea (CID 115871717) is 1-butyl-3-(2-chloro-4,6-difluorophenyl)urea.
What is the SMILES notation for 1-butyl-3-(2-chloro-4,6-difluorophenyl)urea?
The canonical SMILES for 1-butyl-3-(2-chloro-4,6-difluorophenyl)urea is CCCCNC(=O)Nc1c(F)cc(F)cc1Cl.
What is the InChIKey of 1-butyl-3-(2-chloro-4,6-difluorophenyl)urea?
The InChIKey is UQXKCBQBWZSWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2N2O/c1-2-3-4-15-11(17)16-10-8(12)5-7(13)6-9(10)14/h5-6H,2-4H2,1H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-(2-chloro-4,6-difluorophenyl)urea?
1-butyl-3-(2-chloro-4,6-difluorophenyl)urea has a molecular weight of 262.69 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-chloro-4,6-difluorophenyl)urea is sourced from PubChem (CID 115871717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).