1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea

C10H17F3N2O2 — CID 111474171

IUPAC1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(CO)CCCC1NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-9(6-16)4-2-3-7(9)15-8(17)14-5-10(11,12)13/h7,16H,2-6H2,1H3,(H2,14,15,17)
InChIKeyBTPVFUULIJXAPG-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.40
Rot. Bonds3

About 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea

1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 111474171) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID111474171
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(CO)CCCC1NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-9(6-16)4-2-3-7(9)15-8(17)14-5-10(11,12)13/h7,16H,2-6H2,1H3,(H2,14,15,17)
InChIKeyBTPVFUULIJXAPG-UHFFFAOYSA-N
XLogP1.40
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea (CID 111474171) is 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea is CC1(CO)CCCC1NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is BTPVFUULIJXAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-9(6-16)4-2-3-7(9)15-8(17)14-5-10(11,12)13/h7,16H,2-6H2,1H3,(H2,14,15,17).
What are the key properties of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 254.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 111474171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).