N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C14H23BrF3NO — CID 106355181

IUPACN-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)C(CCBr)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H23BrF3NO/c1-9(2)12(6-7-15)19-13(20)10-4-3-5-11(8-10)14(16,17)18/h9-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyXHKDFEJQMXJMGG-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.28
Rot. Bonds5

About N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 106355181) has the molecular formula C14H23BrF3NO and a molecular weight of 358.24 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID106355181
Molecular FormulaC14H23BrF3NO
Molecular Weight358.24 g/mol
Exact Mass357.09
IUPAC NameN-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)C(CCBr)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H23BrF3NO/c1-9(2)12(6-7-15)19-13(20)10-4-3-5-11(8-10)14(16,17)18/h9-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyXHKDFEJQMXJMGG-UHFFFAOYSA-N
XLogP4.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.28
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-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 106355181) is N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)C(CCBr)NC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is XHKDFEJQMXJMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrF3NO/c1-9(2)12(6-7-15)19-13(20)10-4-3-5-11(8-10)14(16,17)18/h9-12H,3-8H2,1-2H3,(H,19,20).
What are the key properties of N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 358.24 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 106355181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).