1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene

C17H15BrClF — CID 134498417

IUPAC1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene
SMILESFc1cc(Cl)c(CC2CCC2c2ccccc2)cc1Br
InChIInChI=1S/C17H15BrClF/c18-15-9-13(16(19)10-17(15)20)8-12-6-7-14(12)11-4-2-1-3-5-11/h1-5,9-10,12,14H,6-8H2
InChIKeyCDMGIYHPGSDDMB-UHFFFAOYSA-N
MW353.66 g/mol
LogP5.98
Rot. Bonds3

About 1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene

1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene (PubChem CID 134498417) has the molecular formula C17H15BrClF and a molecular weight of 353.66 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene
PubChem CID134498417
Molecular FormulaC17H15BrClF
Molecular Weight353.66 g/mol
Exact Mass352.00
IUPAC Name1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene
SMILESFc1cc(Cl)c(CC2CCC2c2ccccc2)cc1Br
InChIInChI=1S/C17H15BrClF/c18-15-9-13(16(19)10-17(15)20)8-12-6-7-14(12)11-4-2-1-3-5-11/h1-5,9-10,12,14H,6-8H2
InChIKeyCDMGIYHPGSDDMB-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.66
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene?
The IUPAC name of 1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene (CID 134498417) is 1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene.
What is the SMILES notation for 1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene?
The canonical SMILES for 1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene is Fc1cc(Cl)c(CC2CCC2c2ccccc2)cc1Br.
What is the InChIKey of 1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene?
The InChIKey is CDMGIYHPGSDDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClF/c18-15-9-13(16(19)10-17(15)20)8-12-6-7-14(12)11-4-2-1-3-5-11/h1-5,9-10,12,14H,6-8H2.
What are the key properties of 1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene?
1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene has a molecular weight of 353.66 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-fluoro-5-[(2-phenylcyclobutyl)methyl]benzene is sourced from PubChem (CID 134498417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).