1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea

C9H18F3N3O — CID 106141202

IUPAC1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(CCN)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-8(2,3-4-13)5-14-7(16)15-6-9(10,11)12/h3-6,13H2,1-2H3,(H2,14,15,16)
InChIKeyWOSQHUFVMONRIM-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.22
Rot. Bonds5

About 1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea

1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 106141202) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is 1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID106141202
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC Name1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(CCN)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-8(2,3-4-13)5-14-7(16)15-6-9(10,11)12/h3-6,13H2,1-2H3,(H2,14,15,16)
InChIKeyWOSQHUFVMONRIM-UHFFFAOYSA-N
XLogP1.22
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea (CID 106141202) is 1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea is CC(C)(CCN)CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WOSQHUFVMONRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-8(2,3-4-13)5-14-7(16)15-6-9(10,11)12/h3-6,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 241.26 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 106141202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).