1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea

C14H11ClF3N3O — CID 2781462

IUPAC1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(Cl)n2)cc1
InChIInChI=1S/C14H11ClF3N3O/c1-8-2-4-10(5-3-8)19-13(22)21-12-7-9(14(16,17)18)6-11(15)20-12/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyGGNFIOSXVHNESC-UHFFFAOYSA-N
MW329.71 g/mol
LogP4.71
Rot. Bonds2

About 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea

1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea (PubChem CID 2781462) has the molecular formula C14H11ClF3N3O and a molecular weight of 329.71 g/mol. Its IUPAC name is 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea
PubChem CID2781462
Molecular FormulaC14H11ClF3N3O
Molecular Weight329.71 g/mol
Exact Mass329.05
IUPAC Name1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(Cl)n2)cc1
InChIInChI=1S/C14H11ClF3N3O/c1-8-2-4-10(5-3-8)19-13(22)21-12-7-9(14(16,17)18)6-11(15)20-12/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyGGNFIOSXVHNESC-UHFFFAOYSA-N
XLogP4.71
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Mat2A-IN-9
CID 153608878
1-(3-Chlorophenyl)-3-(3-methylpyridin-2-yl)urea
CID 836690
2-(2-chloro-6-fluorophenyl)-N-(6-methylpyridin-2-yl)acetamide
CID 841917
1-(4-Chloro-phenyl)-3-(4-methyl-pyridin-2-YL)-urea
CID 790715
1-(4-Chlorophenyl)-3-(6-methylpyridin-2-yl)urea
CID 836687
N-(4-methylphenyl)-N'-(6-methylpyridin-2-yl)urea
CID 3966223
1-(2,4-Dimethylphenyl)-3-(6-methylpyridin-2-yl)urea
CID 6467580
1-(4-Cyanophenyl)-3-(6-methylpyridin-2-yl)urea
CID 5309919
1-(5-Chloropyridin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]urea
CID 469199
N-(5-chloro-2-pyridinyl)-N'-(4-methylphenyl)urea
CID 6470764
1-(2-chlorophenyl)-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 147416416
1-(4-Chlorophenyl)-3-(3-methylpyridin-2-yl)urea
CID 750184

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea (CID 2781462) is 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(Cl)n2)cc1.
What is the InChIKey of 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea?
The InChIKey is GGNFIOSXVHNESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O/c1-8-2-4-10(5-3-8)19-13(22)21-12-7-9(14(16,17)18)6-11(15)20-12/h2-7H,1H3,(H2,19,20,21,22).
What are the key properties of 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea?
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea has a molecular weight of 329.71 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 2781462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).