2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene

C17H11BrF4O — CID 67351737

IUPAC2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene
SMILESFc1ccc(OCC#Cc2ccc(C(F)(F)F)cc2)c(CBr)c1
InChIInChI=1S/C17H11BrF4O/c18-11-13-10-15(19)7-8-16(13)23-9-1-2-12-3-5-14(6-4-12)17(20,21)22/h3-8,10H,9,11H2
InChIKeyHYRXKRKTKCLWHR-UHFFFAOYSA-N
MW387.17 g/mol
LogP5.17
Rot. Bonds3

About 2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene

2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene (PubChem CID 67351737) has the molecular formula C17H11BrF4O and a molecular weight of 387.17 g/mol. Its IUPAC name is 2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene
PubChem CID67351737
Molecular FormulaC17H11BrF4O
Molecular Weight387.17 g/mol
Exact Mass385.99
IUPAC Name2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene
SMILESFc1ccc(OCC#Cc2ccc(C(F)(F)F)cc2)c(CBr)c1
InChIInChI=1S/C17H11BrF4O/c18-11-13-10-15(19)7-8-16(13)23-9-1-2-12-3-5-14(6-4-12)17(20,21)22/h3-8,10H,9,11H2
InChIKeyHYRXKRKTKCLWHR-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.17
LogP ≤ 55.17
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

2-(bromomethyl)-1-(2,2-difluoroethoxy)-4-fluorobenzene
CID 107699186
1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
CID 21305207
2-bromo-4-fluoro-1-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
CID 71697679
N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine
CID 107695708
2-(bromomethyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 89437019
[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
CID 107694821
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-4-fluoro-2-(trifluoromethyl)benzene
CID 89437014
2-(bromomethyl)-4-fluoro-1-phenylmethoxybenzene
CID 90051014
2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene
CID 107699131
2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
CID 107699042
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
1-pent-4-en-1-ynyl-4-(trifluoromethyl)benzene
CID 166522966

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene?
The IUPAC name of 2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene (CID 67351737) is 2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene.
What is the SMILES notation for 2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene?
The canonical SMILES for 2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene is Fc1ccc(OCC#Cc2ccc(C(F)(F)F)cc2)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene?
The InChIKey is HYRXKRKTKCLWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF4O/c18-11-13-10-15(19)7-8-16(13)23-9-1-2-12-3-5-14(6-4-12)17(20,21)22/h3-8,10H,9,11H2.
What are the key properties of 2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene?
2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene has a molecular weight of 387.17 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene is sourced from PubChem (CID 67351737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).