4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene

C12H16BrFO — CID 61098601

IUPAC4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene
SMILESCCC(C)C(Br)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H16BrFO/c1-4-8(2)12(13)9-5-6-11(15-3)10(14)7-9/h5-8,12H,4H2,1-3H3
InChIKeyVMAZKRFINXRKRL-UHFFFAOYSA-N
MW275.16 g/mol
LogP4.32
Rot. Bonds4

About 4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene

4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene (PubChem CID 61098601) has the molecular formula C12H16BrFO and a molecular weight of 275.16 g/mol. Its IUPAC name is 4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene
PubChem CID61098601
Molecular FormulaC12H16BrFO
Molecular Weight275.16 g/mol
Exact Mass274.04
IUPAC Name4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene
SMILESCCC(C)C(Br)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H16BrFO/c1-4-8(2)12(13)9-5-6-11(15-3)10(14)7-9/h5-8,12H,4H2,1-3H3
InChIKeyVMAZKRFINXRKRL-UHFFFAOYSA-N
XLogP4.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 54.32
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

2-bromo-4-(1-bromo-2-methylbutyl)-1-methoxybenzene
CID 63436190
4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207
4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61083454
4-[bromo-(4-methoxyphenyl)methyl]-2-fluoro-1-methoxybenzene
CID 61097600
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
4-(1-bromononyl)-2-fluoro-1-methoxybenzene
CID 65426024
(2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 135263435
N-ethyl-1-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 43493752
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]ethanesulfonamide
CID 47371507
(1R)-2-bromo-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 83000611
3-ethyl-1-(3-fluoro-4-methoxyphenyl)pentan-1-amine
CID 105028399

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene?
The IUPAC name of 4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene (CID 61098601) is 4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene.
What is the SMILES notation for 4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene?
The canonical SMILES for 4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene is CCC(C)C(Br)c1ccc(OC)c(F)c1.
What is the InChIKey of 4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene?
The InChIKey is VMAZKRFINXRKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO/c1-4-8(2)12(13)9-5-6-11(15-3)10(14)7-9/h5-8,12H,4H2,1-3H3.
What are the key properties of 4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene?
4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene has a molecular weight of 275.16 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 61098601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).