1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea

C12H21F3N2O — CID 58395206

IUPAC1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C1CCC(NC(=O)N(C)CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O/c1-8(2)9-4-5-10(6-9)16-11(18)17(3)7-12(13,14)15/h8-10H,4-7H2,1-3H3,(H,16,18)
InChIKeyAJEZEVHCVWSPCJ-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.01
Rot. Bonds3

About 1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea

1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 58395206) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID58395206
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C1CCC(NC(=O)N(C)CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O/c1-8(2)9-4-5-10(6-9)16-11(18)17(3)7-12(13,14)15/h8-10H,4-7H2,1-3H3,(H,16,18)
InChIKeyAJEZEVHCVWSPCJ-UHFFFAOYSA-N
XLogP3.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea (CID 58395206) is 1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea is CC(C)C1CCC(NC(=O)N(C)CC(F)(F)F)C1.
What is the InChIKey of 1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is AJEZEVHCVWSPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-8(2)9-4-5-10(6-9)16-11(18)17(3)7-12(13,14)15/h8-10H,4-7H2,1-3H3,(H,16,18).
What are the key properties of 1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea?
1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 266.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-propan-2-ylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 58395206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).