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

C7H8BrF6NO — CID 103311032

IUPACN-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC(CBr)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8BrF6NO/c1-3(2-8)15-5(16)4(6(9,10)11)7(12,13)14/h3-4H,2H2,1H3,(H,15,16)
InChIKeyLERZSRRUIFZTOG-UHFFFAOYSA-N
MW316.04 g/mol
LogP2.63
Rot. Bonds3

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

N-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 103311032) has the molecular formula C7H8BrF6NO and a molecular weight of 316.04 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID103311032
Molecular FormulaC7H8BrF6NO
Molecular Weight316.04 g/mol
Exact Mass314.97
IUPAC NameN-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC(CBr)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8BrF6NO/c1-3(2-8)15-5(16)4(6(9,10)11)7(12,13)14/h3-4H,2H2,1H3,(H,15,16)
InChIKeyLERZSRRUIFZTOG-UHFFFAOYSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.04
LogP ≤ 52.63
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-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 103311032) is N-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is CC(CBr)NC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is LERZSRRUIFZTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF6NO/c1-3(2-8)15-5(16)4(6(9,10)11)7(12,13)14/h3-4H,2H2,1H3,(H,15,16).
What are the key properties of N-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 316.04 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103311032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).