1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea

C13H17F3N2O — CID 121440015

IUPAC1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea
SMILESCC(C)N(C)C(=O)N(C)Cc1cc(F)cc(F)c1F
InChIInChI=1S/C13H17F3N2O/c1-8(2)18(4)13(19)17(3)7-9-5-10(14)6-11(15)12(9)16/h5-6,8H,7H2,1-4H3
InChIKeyRWWBZKZDTRIDCO-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.00
Rot. Bonds3

About 1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea

1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea (PubChem CID 121440015) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea.

Molecular Properties

Compound Name1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea
PubChem CID121440015
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea
SMILESCC(C)N(C)C(=O)N(C)Cc1cc(F)cc(F)c1F
InChIInChI=1S/C13H17F3N2O/c1-8(2)18(4)13(19)17(3)7-9-5-10(14)6-11(15)12(9)16/h5-6,8H,7H2,1-4H3
InChIKeyRWWBZKZDTRIDCO-UHFFFAOYSA-N
XLogP3.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea?
The IUPAC name of 1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea (CID 121440015) is 1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea.
What is the SMILES notation for 1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea?
The canonical SMILES for 1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea is CC(C)N(C)C(=O)N(C)Cc1cc(F)cc(F)c1F.
What is the InChIKey of 1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea?
The InChIKey is RWWBZKZDTRIDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-8(2)18(4)13(19)17(3)7-9-5-10(14)6-11(15)12(9)16/h5-6,8H,7H2,1-4H3.
What are the key properties of 1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea?
1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea has a molecular weight of 274.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-propan-2-yl-3-[(2,3,5-trifluorophenyl)methyl]urea is sourced from PubChem (CID 121440015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).