3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine

C12H13Cl2F3N2 — CID 102785855

IUPAC3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCC1CCN(c2ncc(C(F)(F)F)cc2Cl)C1CCl
InChIInChI=1S/C12H13Cl2F3N2/c1-7-2-3-19(10(7)5-13)11-9(14)4-8(6-18-11)12(15,16)17/h4,6-7,10H,2-3,5H2,1H3
InChIKeyQIAVHCUCXCLSGO-UHFFFAOYSA-N
MW313.15 g/mol
LogP4.21
Rot. Bonds2

About 3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine

3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 102785855) has the molecular formula C12H13Cl2F3N2 and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID102785855
Molecular FormulaC12H13Cl2F3N2
Molecular Weight313.15 g/mol
Exact Mass312.04
IUPAC Name3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCC1CCN(c2ncc(C(F)(F)F)cc2Cl)C1CCl
InChIInChI=1S/C12H13Cl2F3N2/c1-7-2-3-19(10(7)5-13)11-9(14)4-8(6-18-11)12(15,16)17/h4,6-7,10H,2-3,5H2,1H3
InChIKeyQIAVHCUCXCLSGO-UHFFFAOYSA-N
XLogP4.21
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine
CID 106797166
3-chloro-2-[2-(2-chloroethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 63392201
N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methyl]ethanamine
CID 62592867
2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine
CID 107304175
2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80669474
(3aS,6aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43599203
8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63770283
3-chloro-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)-5-(trifluoromethyl)pyridine
CID 62274622
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid
CID 61370313
N-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-yl]methyl]ethanamine
CID 83106018
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032254
2-[3-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80673381

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine (CID 102785855) is 3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine is CC1CCN(c2ncc(C(F)(F)F)cc2Cl)C1CCl.
What is the InChIKey of 3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is QIAVHCUCXCLSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F3N2/c1-7-2-3-19(10(7)5-13)11-9(14)4-8(6-18-11)12(15,16)17/h4,6-7,10H,2-3,5H2,1H3.
What are the key properties of 3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 313.15 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 102785855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).