1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea

C18H17F2N3O2 — CID 71917470

IUPAC1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea
SMILESCN(Cc1cccc(C#N)c1)C(=O)Nc1ccccc1OCC(F)F
InChIInChI=1S/C18H17F2N3O2/c1-23(11-14-6-4-5-13(9-14)10-21)18(24)22-15-7-2-3-8-16(15)25-12-17(19)20/h2-9,17H,11-12H2,1H3,(H,22,24)
InChIKeyHYXXHIZDHWQPBN-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.87
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea

1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea (PubChem CID 71917470) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea
PubChem CID71917470
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea
SMILESCN(Cc1cccc(C#N)c1)C(=O)Nc1ccccc1OCC(F)F
InChIInChI=1S/C18H17F2N3O2/c1-23(11-14-6-4-5-13(9-14)10-21)18(24)22-15-7-2-3-8-16(15)25-12-17(19)20/h2-9,17H,11-12H2,1H3,(H,22,24)
InChIKeyHYXXHIZDHWQPBN-UHFFFAOYSA-N
XLogP3.87
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea (CID 71917470) is 1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea is CN(Cc1cccc(C#N)c1)C(=O)Nc1ccccc1OCC(F)F.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea?
The InChIKey is HYXXHIZDHWQPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c1-23(11-14-6-4-5-13(9-14)10-21)18(24)22-15-7-2-3-8-16(15)25-12-17(19)20/h2-9,17H,11-12H2,1H3,(H,22,24).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea?
1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea has a molecular weight of 345.35 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea is sourced from PubChem (CID 71917470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).