1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O — CID 90348838

IUPAC1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea
SMILESCCCCC(C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-3-4-5-7(2)14-8(15)13-6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyHQKJFXPHVJZQEN-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.43
Rot. Bonds5

About 1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea

1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 90348838) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea
PubChem CID90348838
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea
SMILESCCCCC(C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-3-4-5-7(2)14-8(15)13-6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyHQKJFXPHVJZQEN-UHFFFAOYSA-N
XLogP2.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea (CID 90348838) is 1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea is CCCCC(C)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is HQKJFXPHVJZQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c1-3-4-5-7(2)14-8(15)13-6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea?
1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 226.24 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-yl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 90348838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).