1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea

C14H10F5N3O — CID 2726851

IUPAC1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(NCc1ccc(F)cc1F)Nc1cnccc1C(F)(F)F
InChIInChI=1S/C14H10F5N3O/c15-9-2-1-8(11(16)5-9)6-21-13(23)22-12-7-20-4-3-10(12)14(17,18)19/h1-5,7H,6H2,(H2,21,22,23)
InChIKeyXVRFBHLDQAAEMF-UHFFFAOYSA-N
MW331.24 g/mol
LogP3.70
Rot. Bonds3

About 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea

1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 2726851) has the molecular formula C14H10F5N3O and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID2726851
Molecular FormulaC14H10F5N3O
Molecular Weight331.24 g/mol
Exact Mass331.07
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(NCc1ccc(F)cc1F)Nc1cnccc1C(F)(F)F
InChIInChI=1S/C14H10F5N3O/c15-9-2-1-8(11(16)5-9)6-21-13(23)22-12-7-20-4-3-10(12)14(17,18)19/h1-5,7H,6H2,(H2,21,22,23)
InChIKeyXVRFBHLDQAAEMF-UHFFFAOYSA-N
XLogP3.70
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea (CID 2726851) is 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea is O=C(NCc1ccc(F)cc1F)Nc1cnccc1C(F)(F)F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is XVRFBHLDQAAEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N3O/c15-9-2-1-8(11(16)5-9)6-21-13(23)22-12-7-20-4-3-10(12)14(17,18)19/h1-5,7H,6H2,(H2,21,22,23).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea?
1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 331.24 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 2726851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).