1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene

C32H28F2 — CID 143114534

IUPAC1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene
SMILESCC[C@@H](C)Cc1ccc(-c2ccc(C#CC(c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C32H28F2/c1-3-23(2)22-25-6-11-27(12-7-25)26-9-4-24(5-10-26)8-21-32(28-13-17-30(33)18-14-28)29-15-19-31(34)20-16-29/h4-7,9-20,23,32H,3,22H2,1-2H3/t23-/m1/s1
InChIKeyZIVWWYHHTFOJBZ-HSZRJFAPSA-N
MW450.57 g/mol
LogP8.40
Rot. Bonds6

About 1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene

1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene (PubChem CID 143114534) has the molecular formula C32H28F2 and a molecular weight of 450.57 g/mol. Its IUPAC name is 1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene.

Molecular Properties

Compound Name1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene
PubChem CID143114534
Molecular FormulaC32H28F2
Molecular Weight450.57 g/mol
Exact Mass450.22
IUPAC Name1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene
SMILESCC[C@@H](C)Cc1ccc(-c2ccc(C#CC(c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C32H28F2/c1-3-23(2)22-25-6-11-27(12-7-25)26-9-4-24(5-10-26)8-21-32(28-13-17-30(33)18-14-28)29-15-19-31(34)20-16-29/h4-7,9-20,23,32H,3,22H2,1-2H3/t23-/m1/s1
InChIKeyZIVWWYHHTFOJBZ-HSZRJFAPSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene
CID 86002723
methane;4-[4-(2-methylbutyl)phenyl]benzonitrile
CID 169426211
1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene
CID 102430609
1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946
3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine
CID 171432913
1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene
CID 102164234
3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine
CID 164526552
1-(3-chloro-2-methylpropyl)-4-fluorobenzene
CID 64666750
(2R)-4-(4-fluorophenyl)but-3-yn-2-ol
CID 45090838
3-(4-fluorophenyl)-2-methylpropane-1-thiol
CID 83930913
1-methyl-4-[4-[4-(2-methylbutyl)phenyl]phenoxy]benzene
CID 20641212

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene?
The IUPAC name of 1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene (CID 143114534) is 1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene.
What is the SMILES notation for 1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene?
The canonical SMILES for 1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene is CC[C@@H](C)Cc1ccc(-c2ccc(C#CC(c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene?
The InChIKey is ZIVWWYHHTFOJBZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H28F2/c1-3-23(2)22-25-6-11-27(12-7-25)26-9-4-24(5-10-26)8-21-32(28-13-17-30(33)18-14-28)29-15-19-31(34)20-16-29/h4-7,9-20,23,32H,3,22H2,1-2H3/t23-/m1/s1.
What are the key properties of 1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene?
1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene has a molecular weight of 450.57 g/mol, XLogP of 8.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene is sourced from PubChem (CID 143114534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).