1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene

C11H7BrClF3O — CID 170466940

IUPAC1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(C#CCCBr)c(Cl)c1
InChIInChI=1S/C11H7BrClF3O/c12-6-2-1-3-8-4-5-9(7-10(8)13)17-11(14,15)16/h4-5,7H,2,6H2
InChIKeyHQOYKKWEDBQHBD-UHFFFAOYSA-N
MW327.53 g/mol
LogP4.38
Rot. Bonds2

About 1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene

1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene (PubChem CID 170466940) has the molecular formula C11H7BrClF3O and a molecular weight of 327.53 g/mol. Its IUPAC name is 1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene
PubChem CID170466940
Molecular FormulaC11H7BrClF3O
Molecular Weight327.53 g/mol
Exact Mass325.93
IUPAC Name1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(C#CCCBr)c(Cl)c1
InChIInChI=1S/C11H7BrClF3O/c12-6-2-1-3-8-4-5-9(7-10(8)13)17-11(14,15)16/h4-5,7H,2,6H2
InChIKeyHQOYKKWEDBQHBD-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 170466942
2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline
CID 170465206
3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625193
1,2,3-trichloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]benzene
CID 134622938
3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487403
1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616227
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846
2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
CID 170466558
1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene
CID 22927093
2-chloro-5-(trifluoromethoxy)benzenethiol
CID 170997751
2-(4-bromobut-1-ynyl)-4-methoxyaniline
CID 170466182
[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol
CID 170465951

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene (CID 170466940) is 1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccc(C#CCCBr)c(Cl)c1.
What is the InChIKey of 1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene?
The InChIKey is HQOYKKWEDBQHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClF3O/c12-6-2-1-3-8-4-5-9(7-10(8)13)17-11(14,15)16/h4-5,7H,2,6H2.
What are the key properties of 1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene?
1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene has a molecular weight of 327.53 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 170466940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).