1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2O — CID 137434256

IUPAC1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC[C@@H](C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O/c1-3-6(2)4-12-7(14)13-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)/t6-/m1/s1
InChIKeyVXMMGXXOKIMPTJ-ZCFIWIBFSA-N
MW212.21 g/mol
LogP1.89
Rot. Bonds4

About 1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea

1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 137434256) has the molecular formula C8H15F3N2O and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID137434256
Molecular FormulaC8H15F3N2O
Molecular Weight212.21 g/mol
Exact Mass212.11
IUPAC Name1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC[C@@H](C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O/c1-3-6(2)4-12-7(14)13-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)/t6-/m1/s1
InChIKeyVXMMGXXOKIMPTJ-ZCFIWIBFSA-N
XLogP1.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea (CID 137434256) is 1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea is CC[C@@H](C)CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is VXMMGXXOKIMPTJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H15F3N2O/c1-3-6(2)4-12-7(14)13-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)/t6-/m1/s1.
What are the key properties of 1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 212.21 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 137434256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).