N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide

C13H16F3IN2O — CID 107848615

IUPACN-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCCCCCCI)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H16F3IN2O/c14-13(15,16)10-5-6-11(19-9-10)12(20)18-8-4-2-1-3-7-17/h5-6,9H,1-4,7-8H2,(H,18,20)
InChIKeyVLFFJYCKAFWZRU-UHFFFAOYSA-N
MW400.18 g/mol
LogP3.83
Rot. Bonds7

About N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide

N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 107848615) has the molecular formula C13H16F3IN2O and a molecular weight of 400.18 g/mol. Its IUPAC name is N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID107848615
Molecular FormulaC13H16F3IN2O
Molecular Weight400.18 g/mol
Exact Mass400.03
IUPAC NameN-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCCCCCCI)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H16F3IN2O/c14-13(15,16)10-5-6-11(19-9-10)12(20)18-8-4-2-1-3-7-17/h5-6,9H,1-4,7-8H2,(H,18,20)
InChIKeyVLFFJYCKAFWZRU-UHFFFAOYSA-N
XLogP3.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113368697
N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908481
N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113245115
5-chloro-N-(4-iodobutyl)pyridine-2-carboxamide
CID 106846441
N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106306680
N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106130786
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
N-[2-(ethylamino)ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113265555
N-(2-azidoethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909276
N-[3-(2,6-dichloro-4-hydroxyphenoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 22006727
N-butyl-5-[4-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 109180759
N-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115577921

Frequently Asked Questions

What is the IUPAC name of N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide (CID 107848615) is N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide is O=C(NCCCCCCI)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is VLFFJYCKAFWZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3IN2O/c14-13(15,16)10-5-6-11(19-9-10)12(20)18-8-4-2-1-3-7-17/h5-6,9H,1-4,7-8H2,(H,18,20).
What are the key properties of N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 400.18 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 107848615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).