2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene

C11H11BrF4O — CID 82787646

IUPAC2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene
SMILESFc1ccc(COCCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H11BrF4O/c12-10-6-9(13)3-2-8(10)7-17-5-1-4-11(14,15)16/h2-3,6H,1,4-5,7H2
InChIKeyHFNVGBSHLGWXPU-UHFFFAOYSA-N
MW315.10 g/mol
LogP4.45
Rot. Bonds5

About 2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene

2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene (PubChem CID 82787646) has the molecular formula C11H11BrF4O and a molecular weight of 315.10 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene
PubChem CID82787646
Molecular FormulaC11H11BrF4O
Molecular Weight315.10 g/mol
Exact Mass313.99
IUPAC Name2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene
SMILESFc1ccc(COCCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H11BrF4O/c12-10-6-9(13)3-2-8(10)7-17-5-1-4-11(14,15)16/h2-3,6H,1,4-5,7H2
InChIKeyHFNVGBSHLGWXPU-UHFFFAOYSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3,3-dimethylbutoxymethyl)-4-fluorobenzene
CID 66225152
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 82793146
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 82788247
2-bromo-4-fluoro-1-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 104564389
(E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82782588
1-bromo-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)benzene
CID 91759019
N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102774007
2-bromo-4-fluoro-1-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
CID 66276998
1-[(2-bromo-4-fluorophenyl)methoxy]-2-methylbutan-2-amine
CID 64574241
4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline
CID 82789716
4-chloro-3-(4,4,4-trifluorobutoxymethyl)aniline
CID 82788714
2-bromo-4-fluoro-1-[(4-methylcyclohexyl)oxymethyl]benzene
CID 63457702

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene?
The IUPAC name of 2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene (CID 82787646) is 2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene is Fc1ccc(COCCCC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene?
The InChIKey is HFNVGBSHLGWXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF4O/c12-10-6-9(13)3-2-8(10)7-17-5-1-4-11(14,15)16/h2-3,6H,1,4-5,7H2.
What are the key properties of 2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene?
2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene has a molecular weight of 315.10 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene is sourced from PubChem (CID 82787646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).