2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane

C14H14Cl2F2 — CID 107477253

IUPAC2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane
SMILESFc1cc(Cl)c(C(Cl)C2CC3CCC2C3)cc1F
InChIInChI=1S/C14H14Cl2F2/c15-11-6-13(18)12(17)5-10(11)14(16)9-4-7-1-2-8(9)3-7/h5-9,14H,1-4H2
InChIKeyINDGKVOYJANUIK-UHFFFAOYSA-N
MW291.17 g/mol
LogP5.33
Rot. Bonds2

About 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane

2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane (PubChem CID 107477253) has the molecular formula C14H14Cl2F2 and a molecular weight of 291.17 g/mol. Its IUPAC name is 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane
PubChem CID107477253
Molecular FormulaC14H14Cl2F2
Molecular Weight291.17 g/mol
Exact Mass290.04
IUPAC Name2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane
SMILESFc1cc(Cl)c(C(Cl)C2CC3CCC2C3)cc1F
InChIInChI=1S/C14H14Cl2F2/c15-11-6-13(18)12(17)5-10(11)14(16)9-4-7-1-2-8(9)3-7/h5-9,14H,1-4H2
InChIKeyINDGKVOYJANUIK-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.17
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane (CID 107477253) is 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane is Fc1cc(Cl)c(C(Cl)C2CC3CCC2C3)cc1F.
What is the InChIKey of 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane?
The InChIKey is INDGKVOYJANUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F2/c15-11-6-13(18)12(17)5-10(11)14(16)9-4-7-1-2-8(9)3-7/h5-9,14H,1-4H2.
What are the key properties of 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane?
2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane has a molecular weight of 291.17 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 107477253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).