2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane

C15H16ClF3 — CID 103304047

IUPAC2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
SMILESFc1cc(F)c(C(Cl)CC2CC3CCC2C3)cc1F
InChIInChI=1S/C15H16ClF3/c16-12(5-10-4-8-1-2-9(10)3-8)11-6-14(18)15(19)7-13(11)17/h6-10,12H,1-5H2
InChIKeySHIIFEGWVXQJLK-UHFFFAOYSA-N
MW288.74 g/mol
LogP5.21
Rot. Bonds3

About 2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane

2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 103304047) has the molecular formula C15H16ClF3 and a molecular weight of 288.74 g/mol. Its IUPAC name is 2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID103304047
Molecular FormulaC15H16ClF3
Molecular Weight288.74 g/mol
Exact Mass288.09
IUPAC Name2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
SMILESFc1cc(F)c(C(Cl)CC2CC3CCC2C3)cc1F
InChIInChI=1S/C15H16ClF3/c16-12(5-10-4-8-1-2-9(10)3-8)11-6-14(18)15(19)7-13(11)17/h6-10,12H,1-5H2
InChIKeySHIIFEGWVXQJLK-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.74
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63447906
2-[2-chloro-2-(2,4,6-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 63430426
2-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-1-(2,4,5-trifluorophenyl)ethanamine
CID 103302763
2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63427554
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 63432659
2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444504
2-[3-chloro-2-(2-fluorophenyl)propyl]bicyclo[2.2.1]heptane
CID 79549846
2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane
CID 103304222
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,5-difluorophenyl)ethanamine
CID 43197828
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63443197
2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55199641
6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-1,2,3,4-tetrahydronaphthalene
CID 63431178

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane (CID 103304047) is 2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane is Fc1cc(F)c(C(Cl)CC2CC3CCC2C3)cc1F.
What is the InChIKey of 2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is SHIIFEGWVXQJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3/c16-12(5-10-4-8-1-2-9(10)3-8)11-6-14(18)15(19)7-13(11)17/h6-10,12H,1-5H2.
What are the key properties of 2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane?
2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 288.74 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 103304047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).