1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene

C15H21BrClFO — CID 103396310

IUPAC1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene
SMILESCOc1cc(F)c(Br)cc1C(Cl)CC(C)C(C)(C)C
InChIInChI=1S/C15H21BrClFO/c1-9(15(2,3)4)6-12(17)10-7-11(16)13(18)8-14(10)19-5/h7-9,12H,6H2,1-5H3
InChIKeyWSYTUVIQLRBMPB-UHFFFAOYSA-N
MW351.69 g/mol
LogP5.95
Rot. Bonds4

About 1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene

1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene (PubChem CID 103396310) has the molecular formula C15H21BrClFO and a molecular weight of 351.69 g/mol. Its IUPAC name is 1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene
PubChem CID103396310
Molecular FormulaC15H21BrClFO
Molecular Weight351.69 g/mol
Exact Mass350.04
IUPAC Name1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene
SMILESCOc1cc(F)c(Br)cc1C(Cl)CC(C)C(C)(C)C
InChIInChI=1S/C15H21BrClFO/c1-9(15(2,3)4)6-12(17)10-7-11(16)13(18)8-14(10)19-5/h7-9,12H,6H2,1-5H3
InChIKeyWSYTUVIQLRBMPB-UHFFFAOYSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.69
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-5-[chloro(cyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396342
1-bromo-5-(1-chloro-2,2,3,3-tetrafluoropropyl)-2-fluoro-4-methoxybenzene
CID 103396376
1-bromo-5-(1-bromo-3,4,4-trimethylpentyl)-4-methoxy-2-methylbenzene
CID 65434345
1-bromo-5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396203
1-bromo-5-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-2-fluoro-4-methoxybenzene
CID 103557900
1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396173
1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene
CID 103396341
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine
CID 103394656
1-(5-bromo-2-methoxy-4-methylphenyl)-3,4,4-trimethylpentan-1-amine
CID 65439926
1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene
CID 63832973
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 103394303
1-bromo-5-(1-bromo-2-ethylbutyl)-2-fluoro-4-methoxybenzene
CID 103396544

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene (CID 103396310) is 1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene is COc1cc(F)c(Br)cc1C(Cl)CC(C)C(C)(C)C.
What is the InChIKey of 1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene?
The InChIKey is WSYTUVIQLRBMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClFO/c1-9(15(2,3)4)6-12(17)10-7-11(16)13(18)8-14(10)19-5/h7-9,12H,6H2,1-5H3.
What are the key properties of 1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene?
1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene has a molecular weight of 351.69 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 103396310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).