2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide

C11H17BrF3NO — CID 62856040

IUPAC2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide
SMILESCCC(Br)C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H17BrF3NO/c1-2-9(12)10(17)16-8-5-3-7(4-6-8)11(13,14)15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyUFDAVJRKJNNQJM-UHFFFAOYSA-N
MW316.16 g/mol
LogP3.40
Rot. Bonds3

About 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide

2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide (PubChem CID 62856040) has the molecular formula C11H17BrF3NO and a molecular weight of 316.16 g/mol. Its IUPAC name is 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide
PubChem CID62856040
Molecular FormulaC11H17BrF3NO
Molecular Weight316.16 g/mol
Exact Mass315.04
IUPAC Name2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide
SMILESCCC(Br)C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H17BrF3NO/c1-2-9(12)10(17)16-8-5-3-7(4-6-8)11(13,14)15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyUFDAVJRKJNNQJM-UHFFFAOYSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.40
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 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide?
The IUPAC name of 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide (CID 62856040) is 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide.
What is the SMILES notation for 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide?
The canonical SMILES for 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide is CCC(Br)C(=O)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide?
The InChIKey is UFDAVJRKJNNQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF3NO/c1-2-9(12)10(17)16-8-5-3-7(4-6-8)11(13,14)15/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide?
2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide has a molecular weight of 316.16 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]butanamide is sourced from PubChem (CID 62856040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).