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

C17H16BrF — CID 79746419

IUPAC4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Br)C2(c3ccccc3)CC2)ccc1F
InChIInChI=1S/C17H16BrF/c1-12-11-13(7-8-15(12)19)16(18)17(9-10-17)14-5-3-2-4-6-14/h2-8,11,16H,9-10H2,1H3
InChIKeyBFHZAPANBDPPOI-UHFFFAOYSA-N
MW319.22 g/mol
LogP5.30
Rot. Bonds3

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

4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene (PubChem CID 79746419) has the molecular formula C17H16BrF and a molecular weight of 319.22 g/mol. Its IUPAC name is 4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene
PubChem CID79746419
Molecular FormulaC17H16BrF
Molecular Weight319.22 g/mol
Exact Mass318.04
IUPAC Name4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Br)C2(c3ccccc3)CC2)ccc1F
InChIInChI=1S/C17H16BrF/c1-12-11-13(7-8-15(12)19)16(18)17(9-10-17)14-5-3-2-4-6-14/h2-8,11,16H,9-10H2,1H3
InChIKeyBFHZAPANBDPPOI-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.22
LogP ≤ 55.30
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

4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene
CID 63439725
2-bromo-4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluorobenzene
CID 79742516
1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050510
1-(3-bromo-4-fluorophenyl)-N-methyl-1-(1-phenylcyclopropyl)methanamine
CID 79747261
4-[bromo-(3-bromophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79746903
4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene
CID 55197558
1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79730806
(3-fluoro-4-methylphenyl)-(1-phenylcyclobutyl)methanamine
CID 107128712
1-(2,6-difluoro-3-methylphenyl)-N-methyl-1-(1-phenylcyclopropyl)methanamine
CID 82803625
1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396581
N-[(3-fluoro-4-methylphenyl)-(1-phenylcyclopropyl)methyl]ethanamine
CID 107128711
(2-chloro-4-fluoro-5-methylphenyl)-(1-phenylcyclopropyl)methanol
CID 81044939

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene?
The IUPAC name of 4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene (CID 79746419) is 4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene is Cc1cc(C(Br)C2(c3ccccc3)CC2)ccc1F.
What is the InChIKey of 4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene?
The InChIKey is BFHZAPANBDPPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF/c1-12-11-13(7-8-15(12)19)16(18)17(9-10-17)14-5-3-2-4-6-14/h2-8,11,16H,9-10H2,1H3.
What are the key properties of 4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene?
4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene has a molecular weight of 319.22 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene is sourced from PubChem (CID 79746419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).