1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene

C17H15BrClF — CID 81050510

IUPAC1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
SMILESCc1cc(C(Br)C2(c3ccccc3)CC2)c(Cl)cc1F
InChIInChI=1S/C17H15BrClF/c1-11-9-13(14(19)10-15(11)20)16(18)17(7-8-17)12-5-3-2-4-6-12/h2-6,9-10,16H,7-8H2,1H3
InChIKeyDUAOUDFBWWPIJS-UHFFFAOYSA-N
MW353.66 g/mol
LogP5.96
Rot. Bonds3

About 1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene

1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene (PubChem CID 81050510) has the molecular formula C17H15BrClF and a molecular weight of 353.66 g/mol. Its IUPAC name is 1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
PubChem CID81050510
Molecular FormulaC17H15BrClF
Molecular Weight353.66 g/mol
Exact Mass352.00
IUPAC Name1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
SMILESCc1cc(C(Br)C2(c3ccccc3)CC2)c(Cl)cc1F
InChIInChI=1S/C17H15BrClF/c1-11-9-13(14(19)10-15(11)20)16(18)17(7-8-17)12-5-3-2-4-6-12/h2-6,9-10,16H,7-8H2,1H3
InChIKeyDUAOUDFBWWPIJS-UHFFFAOYSA-N
XLogP5.96
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 ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-fluoro-5-methylphenyl)-(1-phenylcyclopropyl)methanol
CID 81044939
4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene
CID 79746419
1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79730806
1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396581
2-bromo-4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluorobenzene
CID 79742516
1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050590
(2-chloro-4-fluoro-5-methylphenyl)-(2-fluorophenyl)methanol
CID 81045704
1-[bromo-(3-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 107099330
1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
1-[bromo-(4-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 114028124
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050980
(2-fluoro-5-methylphenyl)-(1-phenylcyclopropyl)methanol
CID 55179614

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene?
The IUPAC name of 1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene (CID 81050510) is 1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene.
What is the SMILES notation for 1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene?
The canonical SMILES for 1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene is Cc1cc(C(Br)C2(c3ccccc3)CC2)c(Cl)cc1F.
What is the InChIKey of 1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene?
The InChIKey is DUAOUDFBWWPIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClF/c1-11-9-13(14(19)10-15(11)20)16(18)17(7-8-17)12-5-3-2-4-6-12/h2-6,9-10,16H,7-8H2,1H3.
What are the key properties of 1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene?
1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene has a molecular weight of 353.66 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene is sourced from PubChem (CID 81050510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).