1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

C14H11ClF5N5O2 — CID 59889576

IUPAC1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCc1nc(NC(=O)NCc2ccccc2OC(F)(F)F)nc(C(F)(F)Cl)n1
InChIInChI=1S/C14H11ClF5N5O2/c1-7-22-10(13(15,16)17)24-11(23-7)25-12(26)21-6-8-4-2-3-5-9(8)27-14(18,19)20/h2-5H,6H2,1H3,(H2,21,22,23,24,25,26)
InChIKeyIXDLLNPYKLJCPH-UHFFFAOYSA-N
MW411.72 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 59889576) has the molecular formula C14H11ClF5N5O2 and a molecular weight of 411.72 g/mol. Its IUPAC name is 1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID59889576
Molecular FormulaC14H11ClF5N5O2
Molecular Weight411.72 g/mol
Exact Mass411.05
IUPAC Name1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCc1nc(NC(=O)NCc2ccccc2OC(F)(F)F)nc(C(F)(F)Cl)n1
InChIInChI=1S/C14H11ClF5N5O2/c1-7-22-10(13(15,16)17)24-11(23-7)25-12(26)21-6-8-4-2-3-5-9(8)27-14(18,19)20/h2-5H,6H2,1H3,(H2,21,22,23,24,25,26)
InChIKeyIXDLLNPYKLJCPH-UHFFFAOYSA-N
XLogP3.69
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.72
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 46995075
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
1-(5-chloro-2-methylphenyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 74229487
1-(2-methyl-6-propan-2-ylphenyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817685
1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3584248
2-bromo-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 114327416
1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 52595761
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 4995803
1-[(5-fluoro-2-methylphenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3594769
1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 46493869
3-acetamido-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 9451822
cis-(1S,3R)-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 25263005

Frequently Asked Questions

What is the IUPAC name of 1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (CID 59889576) is 1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is Cc1nc(NC(=O)NCc2ccccc2OC(F)(F)F)nc(C(F)(F)Cl)n1.
What is the InChIKey of 1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is IXDLLNPYKLJCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF5N5O2/c1-7-22-10(13(15,16)17)24-11(23-7)25-12(26)21-6-8-4-2-3-5-9(8)27-14(18,19)20/h2-5H,6H2,1H3,(H2,21,22,23,24,25,26).
What are the key properties of 1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 411.72 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 59889576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).