1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

C9H14F6N2O — CID 3851301

IUPAC1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
SMILESCCC(C)NC(=O)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6N2O/c1-4-5(2)16-6(18)17-7(3,8(10,11)12)9(13,14)15/h5H,4H2,1-3H3,(H2,16,17,18)
InChIKeyVSWBNXLMXHFZBM-UHFFFAOYSA-N
MW280.21 g/mol
LogP2.97
Rot. Bonds3

About 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea (PubChem CID 3851301) has the molecular formula C9H14F6N2O and a molecular weight of 280.21 g/mol. Its IUPAC name is 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
PubChem CID3851301
Molecular FormulaC9H14F6N2O
Molecular Weight280.21 g/mol
Exact Mass280.10
IUPAC Name1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
SMILESCCC(C)NC(=O)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6N2O/c1-4-5(2)16-6(18)17-7(3,8(10,11)12)9(13,14)15/h5H,4H2,1-3H3,(H2,16,17,18)
InChIKeyVSWBNXLMXHFZBM-UHFFFAOYSA-N
XLogP2.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
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

N-butan-2-yl-2,2-bis(trifluoromethyl)butanamide
CID 3326094
1-[(2R)-butan-2-yl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
CID 2276888
N-[[(2R)-butan-2-yl]carbamoyl]-2,2,2-trifluoroacetamide
CID 163138483
N-butan-2-yl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
CID 3588417
1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 71672236
2-bromo-N-[(2R)-butan-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 163140442
3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid
CID 79801292
N-butan-2-yl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 2748455
N-[(2S)-butan-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 7039939
1-butan-2-yl-3-(2-methyl-1-phenylpropan-2-yl)urea
CID 110628349
3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173440
N-(butan-2-ylcarbamoyl)formamide
CID 143601930

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The IUPAC name of 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea (CID 3851301) is 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea.
What is the SMILES notation for 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The canonical SMILES for 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea is CCC(C)NC(=O)NC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The InChIKey is VSWBNXLMXHFZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6N2O/c1-4-5(2)16-6(18)17-7(3,8(10,11)12)9(13,14)15/h5H,4H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea has a molecular weight of 280.21 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea is sourced from PubChem (CID 3851301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).