3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine

C17H13Cl3F3NO — CID 40554331

IUPAC3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(Cc2ccc(OC[C@H]3CC3(Cl)Cl)cc2)c(Cl)c1
InChIInChI=1S/C17H13Cl3F3NO/c18-14-6-11(17(21,22)23)8-24-15(14)5-10-1-3-13(4-2-10)25-9-12-7-16(12,19)20/h1-4,6,8,12H,5,7,9H2/t12-/m1/s1
InChIKeyADUBDCGORLEBBW-GFCCVEGCSA-N
MW410.65 g/mol
LogP5.92
Rot. Bonds5

About 3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine

3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine (PubChem CID 40554331) has the molecular formula C17H13Cl3F3NO and a molecular weight of 410.65 g/mol. Its IUPAC name is 3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine
PubChem CID40554331
Molecular FormulaC17H13Cl3F3NO
Molecular Weight410.65 g/mol
Exact Mass409.00
IUPAC Name3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(Cc2ccc(OC[C@H]3CC3(Cl)Cl)cc2)c(Cl)c1
InChIInChI=1S/C17H13Cl3F3NO/c18-14-6-11(17(21,22)23)8-24-15(14)5-10-1-3-13(4-2-10)25-9-12-7-16(12,19)20/h1-4,6,8,12H,5,7,9H2/t12-/m1/s1
InChIKeyADUBDCGORLEBBW-GFCCVEGCSA-N
XLogP5.92
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.92
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

US10155760, Example 147
CID 118429884
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
3-Chloro-2-[(3,5-dichlorophenoxy)methyl]-5-(trifluoromethyl)pyridine
CID 2745744
6-chloro-2-(4-chlorophenyl)-2H-pyrano[2,3-b]pyridine
CID 514907
4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-methyl}benzenol
CID 2782995
US10155760, Example 158
CID 118420068
Methyl 2-(4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl}phenoxy)propanoate
CID 16412981
3-Chloro-2-[(2,4-dichlorophenoxy)methyl]-5-(trifluoromethyl)pyridine
CID 2809320
3-[4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-2-butanone
CID 3760929
[3-Chloro-5-(trifluoromethyl)-2-pyridinyl](4-methoxyphenyl)methanol
CID 4522761
US10155760, Example 169
CID 118420060
US10155760, Example 40
CID 118429878

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine (CID 40554331) is 3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine is FC(F)(F)c1cnc(Cc2ccc(OC[C@H]3CC3(Cl)Cl)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine?
The InChIKey is ADUBDCGORLEBBW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H13Cl3F3NO/c18-14-6-11(17(21,22)23)8-24-15(14)5-10-1-3-13(4-2-10)25-9-12-7-16(12,19)20/h1-4,6,8,12H,5,7,9H2/t12-/m1/s1.
What are the key properties of 3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine has a molecular weight of 410.65 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 40554331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).