N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide

C11H13BrF3NO — CID 163909503

IUPACN-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCC1=CCCC(Br)=C1)C(F)(F)F
InChIInChI=1S/C11H13BrF3NO/c12-9-5-1-3-8(7-9)4-2-6-16-10(17)11(13,14)15/h3,7H,1-2,4-6H2,(H,16,17)
InChIKeyQQWGSGGZFWBPAU-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.44
Rot. Bonds4

About N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide

N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 163909503) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide
PubChem CID163909503
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC NameN-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCC1=CCCC(Br)=C1)C(F)(F)F
InChIInChI=1S/C11H13BrF3NO/c12-9-5-1-3-8(7-9)4-2-6-16-10(17)11(13,14)15/h3,7H,1-2,4-6H2,(H,16,17)
InChIKeyQQWGSGGZFWBPAU-UHFFFAOYSA-N
XLogP3.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide (CID 163909503) is N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide is O=C(NCCCC1=CCCC(Br)=C1)C(F)(F)F.
What is the InChIKey of N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is QQWGSGGZFWBPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c12-9-5-1-3-8(7-9)4-2-6-16-10(17)11(13,14)15/h3,7H,1-2,4-6H2,(H,16,17).
What are the key properties of N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide?
N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 312.13 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromocyclohexa-1,5-dien-1-yl)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 163909503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).