N-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C11H17BrF3NO — CID 104622344

IUPACN-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCBr)C1CCCCC1C(F)(F)F
InChIInChI=1S/C11H17BrF3NO/c12-6-3-7-16-10(17)8-4-1-2-5-9(8)11(13,14)15/h8-9H,1-7H2,(H,16,17)
InChIKeyZYXKVLAZIMRBIF-UHFFFAOYSA-N
MW316.16 g/mol
LogP3.26
Rot. Bonds4

About N-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104622344) has the molecular formula C11H17BrF3NO and a molecular weight of 316.16 g/mol. Its IUPAC name is N-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104622344
Molecular FormulaC11H17BrF3NO
Molecular Weight316.16 g/mol
Exact Mass315.04
IUPAC NameN-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCBr)C1CCCCC1C(F)(F)F
InChIInChI=1S/C11H17BrF3NO/c12-6-3-7-16-10(17)8-4-1-2-5-9(8)11(13,14)15/h8-9H,1-7H2,(H,16,17)
InChIKeyZYXKVLAZIMRBIF-UHFFFAOYSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104622344) is N-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NCCCBr)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is ZYXKVLAZIMRBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF3NO/c12-6-3-7-16-10(17)8-4-1-2-5-9(8)11(13,14)15/h8-9H,1-7H2,(H,16,17).
What are the key properties of N-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 316.16 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104622344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).