1-bromo-4-propyl-5-(trifluoromethyl)octane

C12H22BrF3 — CID 91381238

IUPAC1-bromo-4-propyl-5-(trifluoromethyl)octane
SMILESCCCC(CCCBr)C(CCC)C(F)(F)F
InChIInChI=1S/C12H22BrF3/c1-3-6-10(8-5-9-13)11(7-4-2)12(14,15)16/h10-11H,3-9H2,1-2H3
InChIKeyCLLFKNCBXAICNK-UHFFFAOYSA-N
MW303.21 g/mol
LogP5.56
Rot. Bonds8

About 1-bromo-4-propyl-5-(trifluoromethyl)octane

1-bromo-4-propyl-5-(trifluoromethyl)octane (PubChem CID 91381238) has the molecular formula C12H22BrF3 and a molecular weight of 303.21 g/mol. Its IUPAC name is 1-bromo-4-propyl-5-(trifluoromethyl)octane.

Molecular Properties

Compound Name1-bromo-4-propyl-5-(trifluoromethyl)octane
PubChem CID91381238
Molecular FormulaC12H22BrF3
Molecular Weight303.21 g/mol
Exact Mass302.09
IUPAC Name1-bromo-4-propyl-5-(trifluoromethyl)octane
SMILESCCCC(CCCBr)C(CCC)C(F)(F)F
InChIInChI=1S/C12H22BrF3/c1-3-6-10(8-5-9-13)11(7-4-2)12(14,15)16/h10-11H,3-9H2,1-2H3
InChIKeyCLLFKNCBXAICNK-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.21
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-1-iodo-4-propyl-3-(trifluoromethyl)heptane
CID 143925915
(3R)-2-methyl-3-(trifluoromethyl)hexane
CID 122598619
(4R)-1-bromo-4-methylheptane
CID 101151528
6,7-dipropyldodecane
CID 529940
3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid
CID 177306164
1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane
CID 130221393
7-(1,1,1-trifluoropropan-2-yl)tetradecane
CID 155261699
15-(3-bromopropyl)hentriacontane
CID 18674718
1,4-dibromononane
CID 123668754
9-(3-bromopropyl)nonadecane
CID 141467595
9-(3-bromopropyl)heptadecane
CID 5152723
8-hexyl-7-propyltriacontane
CID 21490607

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propyl-5-(trifluoromethyl)octane?
The IUPAC name of 1-bromo-4-propyl-5-(trifluoromethyl)octane (CID 91381238) is 1-bromo-4-propyl-5-(trifluoromethyl)octane.
What is the SMILES notation for 1-bromo-4-propyl-5-(trifluoromethyl)octane?
The canonical SMILES for 1-bromo-4-propyl-5-(trifluoromethyl)octane is CCCC(CCCBr)C(CCC)C(F)(F)F.
What is the InChIKey of 1-bromo-4-propyl-5-(trifluoromethyl)octane?
The InChIKey is CLLFKNCBXAICNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrF3/c1-3-6-10(8-5-9-13)11(7-4-2)12(14,15)16/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-bromo-4-propyl-5-(trifluoromethyl)octane?
1-bromo-4-propyl-5-(trifluoromethyl)octane has a molecular weight of 303.21 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propyl-5-(trifluoromethyl)octane is sourced from PubChem (CID 91381238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).