5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol

C8H8BrClFNO — CID 167454277

IUPAC5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol
SMILESCC1(Cl)C=C(N)C(F)=C(Br)C(O)=C1
InChIInChI=1S/C8H8BrClFNO/c1-8(10)2-4(12)7(11)6(9)5(13)3-8/h2-3,13H,12H2,1H3
InChIKeyFMGNVDDJFCKZMN-UHFFFAOYSA-N
MW268.51 g/mol
LogP2.86
Rot. Bonds

About 5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol

5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol (PubChem CID 167454277) has the molecular formula C8H8BrClFNO and a molecular weight of 268.51 g/mol. Its IUPAC name is 5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol.

Molecular Properties

Compound Name5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol
PubChem CID167454277
Molecular FormulaC8H8BrClFNO
Molecular Weight268.51 g/mol
Exact Mass266.95
IUPAC Name5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol
SMILESCC1(Cl)C=C(N)C(F)=C(Br)C(O)=C1
InChIInChI=1S/C8H8BrClFNO/c1-8(10)2-4(12)7(11)6(9)5(13)3-8/h2-3,13H,12H2,1H3
InChIKeyFMGNVDDJFCKZMN-UHFFFAOYSA-N
XLogP2.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol?
The IUPAC name of 5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol (CID 167454277) is 5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol.
What is the SMILES notation for 5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol?
The canonical SMILES for 5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol is CC1(Cl)C=C(N)C(F)=C(Br)C(O)=C1.
What is the InChIKey of 5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol?
The InChIKey is FMGNVDDJFCKZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClFNO/c1-8(10)2-4(12)7(11)6(9)5(13)3-8/h2-3,13H,12H2,1H3.
What are the key properties of 5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol?
5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol has a molecular weight of 268.51 g/mol, XLogP of 2.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-bromo-3-chloro-6-fluoro-3-methylcyclohepta-1,4,6-trien-1-ol is sourced from PubChem (CID 167454277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).