1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea

C13H17F3N2O — CID 3057110

IUPAC1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea
SMILESCC(Cc1cccc(C(F)(F)F)c1)NC(=O)N(C)C
InChIInChI=1S/C13H17F3N2O/c1-9(17-12(19)18(2)3)7-10-5-4-6-11(8-10)13(14,15)16/h4-6,8-9H,7H2,1-3H3,(H,17,19)
InChIKeyRHEHHWUAEABCLO-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.91
Rot. Bonds3

About 1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea

1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea (PubChem CID 3057110) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea
PubChem CID3057110
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea
SMILESCC(Cc1cccc(C(F)(F)F)c1)NC(=O)N(C)C
InChIInChI=1S/C13H17F3N2O/c1-9(17-12(19)18(2)3)7-10-5-4-6-11(8-10)13(14,15)16/h4-6,8-9H,7H2,1-3H3,(H,17,19)
InChIKeyRHEHHWUAEABCLO-UHFFFAOYSA-N
XLogP2.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea (CID 3057110) is 1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea is CC(Cc1cccc(C(F)(F)F)c1)NC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea?
The InChIKey is RHEHHWUAEABCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-9(17-12(19)18(2)3)7-10-5-4-6-11(8-10)13(14,15)16/h4-6,8-9H,7H2,1-3H3,(H,17,19).
What are the key properties of 1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea?
1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea has a molecular weight of 274.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea is sourced from PubChem (CID 3057110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).