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

C9H14F6N2O — CID 2276908

IUPAC1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCCNC(=O)NC(CC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6N2O/c1-3-5-16-6(18)17-7(4-2,8(10,11)12)9(13,14)15/h3-5H2,1-2H3,(H2,16,17,18)
InChIKeyQWKYFSQXIUOZHG-UHFFFAOYSA-N
MW280.21 g/mol
LogP2.97
Rot. Bonds4

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

1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 2276908) has the molecular formula C9H14F6N2O and a molecular weight of 280.21 g/mol. Its IUPAC name is 1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID2276908
Molecular FormulaC9H14F6N2O
Molecular Weight280.21 g/mol
Exact Mass280.10
IUPAC Name1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCCNC(=O)NC(CC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6N2O/c1-3-5-16-6(18)17-7(4-2,8(10,11)12)9(13,14)15/h3-5H2,1-2H3,(H2,16,17,18)
InChIKeyQWKYFSQXIUOZHG-UHFFFAOYSA-N
XLogP2.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
CID 79793400
N-propyl-2,2-bis(trifluoromethyl)butanamide
CID 71671965
1-decyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 71672034
1-(2-hydroxyphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 948231
2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793296
2-amino-3,3,3-trifluoro-2-methyl-N-propylpropanamide
CID 79789702
2,2,3,3,4,4,4-heptafluoro-N-propylbutanamide
CID 614782
1-butyl-3-(3-ethylpentan-3-yl)urea
CID 115660913
2,2-dimethylpropyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 71672217
4-methyl-4-(propylcarbamoylamino)pentanoic acid
CID 62043521
methyl 2-methyl-2-(propylcarbamoylamino)pentanoate
CID 43624107
1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea
CID 165448721

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 2276908) is 1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCCNC(=O)NC(CC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is QWKYFSQXIUOZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6N2O/c1-3-5-16-6(18)17-7(4-2,8(10,11)12)9(13,14)15/h3-5H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 280.21 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 2276908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).