1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea

C13H11ClFN3O — CID 47125736

IUPAC1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H11ClFN3O/c14-10-3-4-12(11(15)6-10)18-13(19)17-8-9-2-1-5-16-7-9/h1-7H,8H2,(H2,17,18,19)
InChIKeyBLBXTOQMTXCIIC-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.20
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea

1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea (PubChem CID 47125736) has the molecular formula C13H11ClFN3O and a molecular weight of 279.70 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
PubChem CID47125736
Molecular FormulaC13H11ClFN3O
Molecular Weight279.70 g/mol
Exact Mass279.06
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H11ClFN3O/c14-10-3-4-12(11(15)6-10)18-13(19)17-8-9-2-1-5-16-7-9/h1-7H,8H2,(H2,17,18,19)
InChIKeyBLBXTOQMTXCIIC-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

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 4050389
1-(pyridin-3-ylmethyl)-3-(2,3,4-trifluorophenyl)urea
CID 47193920
1-(3-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47032706
N'-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2818710
1-(2-aminophenyl)-3-(pyridin-3-ylmethyl)urea
CID 67416886
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 110706299
N-(4-chloro-2-fluorophenyl)-2-(3-pyridin-3-ylpropylamino)acetamide
CID 50958616
2-[2-(pyridin-3-ylmethylcarbamoylamino)phenyl]acetic acid
CID 62534222
1-(2-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 4118863
N-(2,4-dichlorophenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963626
N-(2,4-difluorophenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963619
5-N-(2,4-difluorophenyl)-3-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106077

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea (CID 47125736) is 1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea?
The InChIKey is BLBXTOQMTXCIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O/c14-10-3-4-12(11(15)6-10)18-13(19)17-8-9-2-1-5-16-7-9/h1-7H,8H2,(H2,17,18,19).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea?
1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)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-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 47125736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).