N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C8H10BrF6NO — CID 103311024

IUPACN-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCCC(CBr)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10BrF6NO/c1-2-4(3-9)16-6(17)5(7(10,11)12)8(13,14)15/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyOVDAHLRGZJTZJC-UHFFFAOYSA-N
MW330.07 g/mol
LogP3.02
Rot. Bonds4

About N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 103311024) has the molecular formula C8H10BrF6NO and a molecular weight of 330.07 g/mol. Its IUPAC name is N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID103311024
Molecular FormulaC8H10BrF6NO
Molecular Weight330.07 g/mol
Exact Mass328.98
IUPAC NameN-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCCC(CBr)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10BrF6NO/c1-2-4(3-9)16-6(17)5(7(10,11)12)8(13,14)15/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyOVDAHLRGZJTZJC-UHFFFAOYSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.07
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 103311024) is N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is CCC(CBr)NC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is OVDAHLRGZJTZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF6NO/c1-2-4(3-9)16-6(17)5(7(10,11)12)8(13,14)15/h4-5H,2-3H2,1H3,(H,16,17).
What are the key properties of N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 330.07 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103311024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).