N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C12H14ClF3N2O2 — CID 106306680

IUPACN-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCCCOCCCl)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14ClF3N2O2/c13-4-7-20-6-1-5-17-11(19)10-3-2-9(8-18-10)12(14,15)16/h2-3,8H,1,4-7H2,(H,17,19)
InChIKeyWTBVURXNDKVDCA-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.48
Rot. Bonds7

About N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 106306680) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID106306680
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC NameN-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCCCOCCCl)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14ClF3N2O2/c13-4-7-20-6-1-5-17-11(19)10-3-2-9(8-18-10)12(14,15)16/h2-3,8H,1,4-7H2,(H,17,19)
InChIKeyWTBVURXNDKVDCA-UHFFFAOYSA-N
XLogP2.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
N-(4-aminobutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113368697
N-[3-(2,6-dichloro-4-hydroxyphenoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 22006727
N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 107848615
N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113245115
N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908481
N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106130786
N-[2-(ethylamino)ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113265555
N-(2-azidoethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909276
N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909073
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909451
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyridine-2-carboxamide
CID 71918358

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 106306680) is N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide is O=C(NCCCOCCCl)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is WTBVURXNDKVDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c13-4-7-20-6-1-5-17-11(19)10-3-2-9(8-18-10)12(14,15)16/h2-3,8H,1,4-7H2,(H,17,19).
What are the key properties of N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 310.70 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 106306680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).