1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene

C19H12BrF3 — CID 11394778

IUPAC1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene
SMILESFC(F)(F)c1ccc(/C=C\C#C/C=C\c2ccccc2Br)cc1
InChIInChI=1S/C19H12BrF3/c20-18-10-6-5-9-16(18)8-4-2-1-3-7-15-11-13-17(14-12-15)19(21,22)23/h3-14H/b7-3-,8-4-
InChIKeyUTVWVNLFVPPAPU-VHOZIDCHSA-N
MW377.20 g/mol
LogP6.20
Rot. Bonds2

About 1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene

1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene (PubChem CID 11394778) has the molecular formula C19H12BrF3 and a molecular weight of 377.20 g/mol. Its IUPAC name is 1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene
PubChem CID11394778
Molecular FormulaC19H12BrF3
Molecular Weight377.20 g/mol
Exact Mass376.01
IUPAC Name1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene
SMILESFC(F)(F)c1ccc(/C=C\C#C/C=C\c2ccccc2Br)cc1
InChIInChI=1S/C19H12BrF3/c20-18-10-6-5-9-16(18)8-4-2-1-3-7-15-11-13-17(14-12-15)19(21,22)23/h3-14H/b7-3-,8-4-
InChIKeyUTVWVNLFVPPAPU-VHOZIDCHSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.20
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene?
The IUPAC name of 1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene (CID 11394778) is 1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene.
What is the SMILES notation for 1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene?
The canonical SMILES for 1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene is FC(F)(F)c1ccc(/C=C\C#C/C=C\c2ccccc2Br)cc1.
What is the InChIKey of 1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene?
The InChIKey is UTVWVNLFVPPAPU-VHOZIDCHSA-N. The full InChI is InChI=1S/C19H12BrF3/c20-18-10-6-5-9-16(18)8-4-2-1-3-7-15-11-13-17(14-12-15)19(21,22)23/h3-14H/b7-3-,8-4-.
What are the key properties of 1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene?
1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene has a molecular weight of 377.20 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(1Z,5Z)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]benzene is sourced from PubChem (CID 11394778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).