N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C13H14ClF3N2O — CID 114909451

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCC1(CCCl)CC1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H14ClF3N2O/c14-6-5-12(3-4-12)8-19-11(20)10-2-1-9(7-18-10)13(15,16)17/h1-2,7H,3-6,8H2,(H,19,20)
InChIKeyUMQFYPOCBDHDLW-UHFFFAOYSA-N
MW306.71 g/mol
LogP3.24
Rot. Bonds5

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 114909451) has the molecular formula C13H14ClF3N2O and a molecular weight of 306.71 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID114909451
Molecular FormulaC13H14ClF3N2O
Molecular Weight306.71 g/mol
Exact Mass306.07
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCC1(CCCl)CC1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H14ClF3N2O/c14-6-5-12(3-4-12)8-19-11(20)10-2-1-9(7-18-10)13(15,16)17/h1-2,7H,3-6,8H2,(H,19,20)
InChIKeyUMQFYPOCBDHDLW-UHFFFAOYSA-N
XLogP3.24
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 116547155
N-[(4-hydroxyoxan-4-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115664962
N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909073
N-[2-(ethylamino)ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113265555
N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106306680
N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909406
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
N-[2-ethyl-2-(hydroxymethyl)butyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 103843189
N-(4-aminobutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113368697
N-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115577921
N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 107848615
5-cyano-N-[(1-propylcyclopropyl)methyl]pyridine-2-carboxamide
CID 103762122

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 114909451) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide is O=C(NCC1(CCCl)CC1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is UMQFYPOCBDHDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O/c14-6-5-12(3-4-12)8-19-11(20)10-2-1-9(7-18-10)13(15,16)17/h1-2,7H,3-6,8H2,(H,19,20).
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 306.71 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 114909451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).