1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane

C14H15BrF4 — CID 107290002

IUPAC1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane
SMILESFc1ccc(C2CCCCCC2Br)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF4/c15-12-5-3-1-2-4-10(12)9-6-7-13(16)11(8-9)14(17,18)19/h6-8,10,12H,1-5H2
InChIKeyDHRUXXDJSRMGST-UHFFFAOYSA-N
MW339.17 g/mol
LogP5.66
Rot. Bonds1

About 1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane

1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane (PubChem CID 107290002) has the molecular formula C14H15BrF4 and a molecular weight of 339.17 g/mol. Its IUPAC name is 1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane.

Molecular Properties

Compound Name1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane
PubChem CID107290002
Molecular FormulaC14H15BrF4
Molecular Weight339.17 g/mol
Exact Mass338.03
IUPAC Name1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane
SMILESFc1ccc(C2CCCCCC2Br)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF4/c15-12-5-3-1-2-4-10(12)9-6-7-13(16)11(8-9)14(17,18)19/h6-8,10,12H,1-5H2
InChIKeyDHRUXXDJSRMGST-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.17
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane?
The IUPAC name of 1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane (CID 107290002) is 1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane.
What is the SMILES notation for 1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane?
The canonical SMILES for 1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane is Fc1ccc(C2CCCCCC2Br)cc1C(F)(F)F.
What is the InChIKey of 1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane?
The InChIKey is DHRUXXDJSRMGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF4/c15-12-5-3-1-2-4-10(12)9-6-7-13(16)11(8-9)14(17,18)19/h6-8,10,12H,1-5H2.
What are the key properties of 1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane?
1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane has a molecular weight of 339.17 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane is sourced from PubChem (CID 107290002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).