1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea

C14H27F3N2O — CID 146703842

IUPAC1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(C)CCC(NC(=O)NCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H27F3N2O/c1-12(2,3)8-7-10(13(4,5)6)19-11(20)18-9-14(15,16)17/h10H,7-9H2,1-6H3,(H2,18,19,20)
InChIKeyQWZPVYDOLNZDBZ-UHFFFAOYSA-N
MW296.38 g/mol
LogP4.09
Rot. Bonds4

About 1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea

1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 146703842) has the molecular formula C14H27F3N2O and a molecular weight of 296.38 g/mol. Its IUPAC name is 1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID146703842
Molecular FormulaC14H27F3N2O
Molecular Weight296.38 g/mol
Exact Mass296.21
IUPAC Name1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(C)CCC(NC(=O)NCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H27F3N2O/c1-12(2,3)8-7-10(13(4,5)6)19-11(20)18-9-14(15,16)17/h10H,7-9H2,1-6H3,(H2,18,19,20)
InChIKeyQWZPVYDOLNZDBZ-UHFFFAOYSA-N
XLogP4.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea (CID 146703842) is 1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea is CC(C)(C)CCC(NC(=O)NCC(F)(F)F)C(C)(C)C.
What is the InChIKey of 1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is QWZPVYDOLNZDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N2O/c1-12(2,3)8-7-10(13(4,5)6)19-11(20)18-9-14(15,16)17/h10H,7-9H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 296.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,6,6-tetramethylheptan-3-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 146703842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).