N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C14H16BrF3N2O — CID 114909406

IUPACN-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H16BrF3N2O/c15-9-13(6-2-1-3-7-13)20-12(21)11-5-4-10(8-19-11)14(16,17)18/h4-5,8H,1-3,6-7,9H2,(H,20,21)
InChIKeyQAIREQKPNTZGLH-UHFFFAOYSA-N
MW365.19 g/mol
LogP3.93
Rot. Bonds3

About N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 114909406) has the molecular formula C14H16BrF3N2O and a molecular weight of 365.19 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID114909406
Molecular FormulaC14H16BrF3N2O
Molecular Weight365.19 g/mol
Exact Mass364.04
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H16BrF3N2O/c15-9-13(6-2-1-3-7-13)20-12(21)11-5-4-10(8-19-11)14(16,17)18/h4-5,8H,1-3,6-7,9H2,(H,20,21)
InChIKeyQAIREQKPNTZGLH-UHFFFAOYSA-N
XLogP3.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 114909406) is N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide is O=C(NC1(CBr)CCCCC1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is QAIREQKPNTZGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O/c15-9-13(6-2-1-3-7-13)20-12(21)11-5-4-10(8-19-11)14(16,17)18/h4-5,8H,1-3,6-7,9H2,(H,20,21).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 365.19 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 114909406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).