N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide

C13H14BrF3N2O — CID 106832051

IUPACN-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Br)nc1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H14BrF3N2O/c14-11-6-5-10(7-18-11)19-12(20)8-1-3-9(4-2-8)13(15,16)17/h5-9H,1-4H2,(H,19,20)
InChIKeyLZHWJJWBCONSTC-UHFFFAOYSA-N
MW351.17 g/mol
LogP4.15
Rot. Bonds2

About N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 106832051) has the molecular formula C13H14BrF3N2O and a molecular weight of 351.17 g/mol. Its IUPAC name is N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID106832051
Molecular FormulaC13H14BrF3N2O
Molecular Weight351.17 g/mol
Exact Mass350.02
IUPAC NameN-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Br)nc1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H14BrF3N2O/c14-11-6-5-10(7-18-11)19-12(20)8-1-3-9(4-2-8)13(15,16)17/h5-9H,1-4H2,(H,19,20)
InChIKeyLZHWJJWBCONSTC-UHFFFAOYSA-N
XLogP4.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(6-bromo-3-pyridinyl)piperidine-4-carboxamide
CID 103813896
N-[6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide
CID 82707218
N-(6-bromo-3-pyridinyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 103789368
2-amino-N-(6-bromo-3-pyridinyl)-2-cyclopropylpropanamide
CID 103821261
N-(6-bromo-3-pyridinyl)-5-methyloxolane-3-carboxamide
CID 102676297
(2R,5S)-5-[(6-bromo-3-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 114051447
N-(6-amino-3-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119515799
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
N-(3-amino-5-fluorophenyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107333937
N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 70682776
N-[6-(3-fluoroanilino)-3-pyridinyl]cyclopropanecarboxamide
CID 113021257
N-(6-amino-3-pyridinyl)-4-methylcyclohexane-1-carboxamide
CID 81478295

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 106832051) is N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(Nc1ccc(Br)nc1)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is LZHWJJWBCONSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O/c14-11-6-5-10(7-18-11)19-12(20)8-1-3-9(4-2-8)13(15,16)17/h5-9H,1-4H2,(H,19,20).
What are the key properties of N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 351.17 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 106832051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).