4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene

C10H9BrF4O — CID 107169098

IUPAC4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene
SMILESCc1ccc(OCC(Br)C(F)(F)F)cc1F
InChIInChI=1S/C10H9BrF4O/c1-6-2-3-7(4-8(6)12)16-5-9(11)10(13,14)15/h2-4,9H,5H2,1H3
InChIKeyDHHUJHPEBADCKP-UHFFFAOYSA-N
MW301.08 g/mol
LogP3.84
Rot. Bonds3

About 4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene

4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene (PubChem CID 107169098) has the molecular formula C10H9BrF4O and a molecular weight of 301.08 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene
PubChem CID107169098
Molecular FormulaC10H9BrF4O
Molecular Weight301.08 g/mol
Exact Mass299.98
IUPAC Name4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene
SMILESCc1ccc(OCC(Br)C(F)(F)F)cc1F
InChIInChI=1S/C10H9BrF4O/c1-6-2-3-7(4-8(6)12)16-5-9(11)10(13,14)15/h2-4,9H,5H2,1H3
InChIKeyDHHUJHPEBADCKP-UHFFFAOYSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 53.84
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-(2-bromo-3,3,3-trifluoropropoxy)-1-fluorobenzene
CID 83232718
1-(2-bromo-3,3,3-trifluoropropoxy)-4-fluorobenzene
CID 64756891
2-(2-bromo-3,3,3-trifluoropropoxy)-1-fluoro-4-methylbenzene
CID 64855013
4-(2-ethylhexoxy)-2-fluoro-1-methylbenzene
CID 107171247
N-ethyl-1-(3-fluoro-4-methylphenoxy)propan-2-amine
CID 107168983
6-(2-bromo-3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalene
CID 64757499
2-fluoro-4-(fluoromethoxy)-1-methylbenzene;fluoromethane
CID 91055854
1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene
CID 64757902
5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole
CID 64757101
2-chloro-3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107171030
2-fluoro-4-(2-methoxyethoxy)-1-methylbenzene
CID 21363868
2-fluoro-4-(methoxymethoxy)-1-methylbenzene
CID 54289403

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene (CID 107169098) is 4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene is Cc1ccc(OCC(Br)C(F)(F)F)cc1F.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene?
The InChIKey is DHHUJHPEBADCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4O/c1-6-2-3-7(4-8(6)12)16-5-9(11)10(13,14)15/h2-4,9H,5H2,1H3.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene?
4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene has a molecular weight of 301.08 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene is sourced from PubChem (CID 107169098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).