4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine

C14H10BrClF3NO — CID 116629479

IUPAC4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine
SMILESFC(F)(F)Oc1ccc(C(Br)Cc2ccncc2Cl)cc1
InChIInChI=1S/C14H10BrClF3NO/c15-12(7-10-5-6-20-8-13(10)16)9-1-3-11(4-2-9)21-14(17,18)19/h1-6,8,12H,7H2
InChIKeyXAWMCPIUKABXLF-UHFFFAOYSA-N
MW380.59 g/mol
LogP5.31
Rot. Bonds4

About 4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine

4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine (PubChem CID 116629479) has the molecular formula C14H10BrClF3NO and a molecular weight of 380.59 g/mol. Its IUPAC name is 4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine
PubChem CID116629479
Molecular FormulaC14H10BrClF3NO
Molecular Weight380.59 g/mol
Exact Mass378.96
IUPAC Name4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine
SMILESFC(F)(F)Oc1ccc(C(Br)Cc2ccncc2Cl)cc1
InChIInChI=1S/C14H10BrClF3NO/c15-12(7-10-5-6-20-8-13(10)16)9-1-3-11(4-2-9)21-14(17,18)19/h1-6,8,12H,7H2
InChIKeyXAWMCPIUKABXLF-UHFFFAOYSA-N
XLogP5.31
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 55.31
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

3-chloro-4-(2-chloro-3,3,3-trifluoropropyl)pyridine
CID 112655896
4-[2-bromo-2-(5-methylfuran-3-yl)ethyl]-3-chloropyridine
CID 114824018
1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-(trifluoromethoxy)benzene
CID 116629289
1-(1-bromopropyl)-4-(trifluoromethoxy)benzene
CID 53466431
4-[2-bromo-2-(2,3-dichlorophenyl)ethyl]-3-chloropyridine
CID 112656071
2-pyridin-3-yl-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 104735698
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
3-chloro-4-[2-chloro-2-(4-ethoxyphenyl)ethyl]pyridine
CID 112655944
4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine
CID 112656202
4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine
CID 112656009
4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine
CID 115985139
(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246372

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine?
The IUPAC name of 4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine (CID 116629479) is 4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine.
What is the SMILES notation for 4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine?
The canonical SMILES for 4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine is FC(F)(F)Oc1ccc(C(Br)Cc2ccncc2Cl)cc1.
What is the InChIKey of 4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine?
The InChIKey is XAWMCPIUKABXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF3NO/c15-12(7-10-5-6-20-8-13(10)16)9-1-3-11(4-2-9)21-14(17,18)19/h1-6,8,12H,7H2.
What are the key properties of 4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine?
4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine has a molecular weight of 380.59 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-chloropyridine is sourced from PubChem (CID 116629479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).