1-butan-2-yl-1-(trifluoromethyl)urea

C6H11F3N2O — CID 87440995

IUPAC1-butan-2-yl-1-(trifluoromethyl)urea
SMILESCCC(C)N(C(N)=O)C(F)(F)F
InChIInChI=1S/C6H11F3N2O/c1-3-4(2)11(5(10)12)6(7,8)9/h4H,3H2,1-2H3,(H2,10,12)
InChIKeyBZSAQMNZAVKAHT-UHFFFAOYSA-N
MW184.16 g/mol
LogP1.69
Rot. Bonds2

About 1-butan-2-yl-1-(trifluoromethyl)urea

1-butan-2-yl-1-(trifluoromethyl)urea (PubChem CID 87440995) has the molecular formula C6H11F3N2O and a molecular weight of 184.16 g/mol. Its IUPAC name is 1-butan-2-yl-1-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-butan-2-yl-1-(trifluoromethyl)urea
PubChem CID87440995
Molecular FormulaC6H11F3N2O
Molecular Weight184.16 g/mol
Exact Mass184.08
IUPAC Name1-butan-2-yl-1-(trifluoromethyl)urea
SMILESCCC(C)N(C(N)=O)C(F)(F)F
InChIInChI=1S/C6H11F3N2O/c1-3-4(2)11(5(10)12)6(7,8)9/h4H,3H2,1-2H3,(H2,10,12)
InChIKeyBZSAQMNZAVKAHT-UHFFFAOYSA-N
XLogP1.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-(trifluoromethyl)urea?
The IUPAC name of 1-butan-2-yl-1-(trifluoromethyl)urea (CID 87440995) is 1-butan-2-yl-1-(trifluoromethyl)urea.
What is the SMILES notation for 1-butan-2-yl-1-(trifluoromethyl)urea?
The canonical SMILES for 1-butan-2-yl-1-(trifluoromethyl)urea is CCC(C)N(C(N)=O)C(F)(F)F.
What is the InChIKey of 1-butan-2-yl-1-(trifluoromethyl)urea?
The InChIKey is BZSAQMNZAVKAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2O/c1-3-4(2)11(5(10)12)6(7,8)9/h4H,3H2,1-2H3,(H2,10,12).
What are the key properties of 1-butan-2-yl-1-(trifluoromethyl)urea?
1-butan-2-yl-1-(trifluoromethyl)urea has a molecular weight of 184.16 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-(trifluoromethyl)urea is sourced from PubChem (CID 87440995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).