[3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone

C17H10BrF7O — CID 142144501

IUPAC[3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone
SMILESO=C(C1=CC(C(F)(F)F)C=CC(C(F)(F)F)=C1)c1ccc(F)c(CBr)c1
InChIInChI=1S/C17H10BrF7O/c18-8-11-5-9(1-4-14(11)19)15(26)10-6-12(16(20,21)22)2-3-13(7-10)17(23,24)25/h1-7,12H,8H2
InChIKeyAAKQYURNKNMGJP-UHFFFAOYSA-N
MW443.16 g/mol
LogP6.07
Rot. Bonds3

About [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone

[3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone (PubChem CID 142144501) has the molecular formula C17H10BrF7O and a molecular weight of 443.16 g/mol. Its IUPAC name is [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone.

Molecular Properties

Compound Name[3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone
PubChem CID142144501
Molecular FormulaC17H10BrF7O
Molecular Weight443.16 g/mol
Exact Mass441.98
IUPAC Name[3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone
SMILESO=C(C1=CC(C(F)(F)F)C=CC(C(F)(F)F)=C1)c1ccc(F)c(CBr)c1
InChIInChI=1S/C17H10BrF7O/c18-8-11-5-9(1-4-14(11)19)15(26)10-6-12(16(20,21)22)2-3-13(7-10)17(23,24)25/h1-7,12H,8H2
InChIKeyAAKQYURNKNMGJP-UHFFFAOYSA-N
XLogP6.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.16
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone?
The IUPAC name of [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone (CID 142144501) is [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone.
What is the SMILES notation for [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone?
The canonical SMILES for [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone is O=C(C1=CC(C(F)(F)F)C=CC(C(F)(F)F)=C1)c1ccc(F)c(CBr)c1.
What is the InChIKey of [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone?
The InChIKey is AAKQYURNKNMGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF7O/c18-8-11-5-9(1-4-14(11)19)15(26)10-6-12(16(20,21)22)2-3-13(7-10)17(23,24)25/h1-7,12H,8H2.
What are the key properties of [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone?
[3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone has a molecular weight of 443.16 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone is sourced from PubChem (CID 142144501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).