1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene

C15H10BrFO — CID 81332022

IUPAC1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene
SMILESFc1cc(Br)cc(OCC#Cc2ccccc2)c1
InChIInChI=1S/C15H10BrFO/c16-13-9-14(17)11-15(10-13)18-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,8H2
InChIKeyZWDIZMPEMVZSBD-UHFFFAOYSA-N
MW305.15 g/mol
LogP4.02
Rot. Bonds2

About 1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene

1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene (PubChem CID 81332022) has the molecular formula C15H10BrFO and a molecular weight of 305.15 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene
PubChem CID81332022
Molecular FormulaC15H10BrFO
Molecular Weight305.15 g/mol
Exact Mass303.99
IUPAC Name1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene
SMILESFc1cc(Br)cc(OCC#Cc2ccccc2)c1
InChIInChI=1S/C15H10BrFO/c16-13-9-14(17)11-15(10-13)18-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,8H2
InChIKeyZWDIZMPEMVZSBD-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene
CID 13313471
(2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane
CID 67799025
1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
CID 13313469
1-chloro-3-(3-phenylprop-2-ynoxy)benzene
CID 64763813
3-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341053
1-bromo-3-fluoro-5-phenylmethoxybenzene;phenylmethanol
CID 70121150
2-(3-bromo-5-fluorophenoxy)-1-phenylethanone
CID 81332556
2-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460808
(1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 107720667
2-(3-bromo-5-fluorophenoxy)acetic acid
CID 81321991
1-[(3-bromo-5-fluorophenoxy)methyl]naphthalene
CID 81331619
4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid
CID 81313770

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene?
The IUPAC name of 1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene (CID 81332022) is 1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene.
What is the SMILES notation for 1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene?
The canonical SMILES for 1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene is Fc1cc(Br)cc(OCC#Cc2ccccc2)c1.
What is the InChIKey of 1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene?
The InChIKey is ZWDIZMPEMVZSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFO/c16-13-9-14(17)11-15(10-13)18-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,8H2.
What are the key properties of 1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene?
1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene has a molecular weight of 305.15 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene is sourced from PubChem (CID 81332022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).