1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

C14H24F6N2O — CID 3812760

IUPAC1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)N(CC(C)C)CC(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H24F6N2O/c1-6-12(13(15,16)17,14(18,19)20)21-11(23)22(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3,(H,21,23)
InChIKeyGZEOXENZVCKIPJ-UHFFFAOYSA-N
MW350.35 g/mol
LogP4.58
Rot. Bonds6

About 1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 3812760) has the molecular formula C14H24F6N2O and a molecular weight of 350.35 g/mol. Its IUPAC name is 1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID3812760
Molecular FormulaC14H24F6N2O
Molecular Weight350.35 g/mol
Exact Mass350.18
IUPAC Name1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)N(CC(C)C)CC(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H24F6N2O/c1-6-12(13(15,16)17,14(18,19)20)21-11(23)22(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3,(H,21,23)
InChIKeyGZEOXENZVCKIPJ-UHFFFAOYSA-N
XLogP4.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 3812760) is 1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCC(NC(=O)N(CC(C)C)CC(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is GZEOXENZVCKIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F6N2O/c1-6-12(13(15,16)17,14(18,19)20)21-11(23)22(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3,(H,21,23).
What are the key properties of 1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 350.35 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 3812760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).