1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea

C13H11ClFN3O — CID 47400847

IUPAC1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccccc1F)Nc1cccnc1Cl
InChIInChI=1S/C13H11ClFN3O/c14-12-11(6-3-7-16-12)18-13(19)17-8-9-4-1-2-5-10(9)15/h1-7H,8H2,(H2,17,18,19)
InChIKeyBXXSKXSRQPQKJE-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.20
Rot. Bonds3

About 1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea

1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea (PubChem CID 47400847) has the molecular formula C13H11ClFN3O and a molecular weight of 279.70 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea
PubChem CID47400847
Molecular FormulaC13H11ClFN3O
Molecular Weight279.70 g/mol
Exact Mass279.06
IUPAC Name1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccccc1F)Nc1cccnc1Cl
InChIInChI=1S/C13H11ClFN3O/c14-12-11(6-3-7-16-12)18-13(19)17-8-9-4-1-2-5-10(9)15/h1-7H,8H2,(H2,17,18,19)
InChIKeyBXXSKXSRQPQKJE-UHFFFAOYSA-N
XLogP3.20
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.20
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

N'-(2-chloro-3-pyridinyl)-N-[(2-fluorophenyl)methyl]oxamide
CID 108520475
1-[(4-chlorophenyl)methyl]-3-(2-chloro-3-pyridinyl)urea
CID 47400753
N,2-bis(2-chloro-3-pyridinyl)acetamide
CID 139691100
1-(2,6-dichlorophenyl)-3-[(2-fluorophenyl)methyl]urea
CID 108897575
1-(2-chloro-3-pyridinyl)-3-(3-oxobutyl)urea
CID 108895086
1-[(2,4-dichlorophenyl)methyl]-3-(2-fluorophenyl)urea
CID 47103647
1-[(2-fluorophenyl)methyl]-3-(2-phenoxyphenyl)urea
CID 108988918
1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 52595761
N-(2-chloro-3-pyridinyl)-2-ethylbenzamide
CID 103817631
1-(2-chloro-3-pyridinyl)-3-(cyclohexylmethyl)urea
CID 108902883
1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
CID 75457749
1-(2-chloro-3-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 48805192

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea (CID 47400847) is 1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea is O=C(NCc1ccccc1F)Nc1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea?
The InChIKey is BXXSKXSRQPQKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O/c14-12-11(6-3-7-16-12)18-13(19)17-8-9-4-1-2-5-10(9)15/h1-7H,8H2,(H2,17,18,19).
What are the key properties of 1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea?
1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea has a molecular weight of 279.70 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea is sourced from PubChem (CID 47400847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).