acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene

C22H25F5 — CID 143471717

IUPACacetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene
SMILESC#C.C=CC=C.CC/C(F)=C\C=C(/C)[C@@H](C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F5.C4H6.C2H2/c1-4-14(17)6-5-10(2)11(3)12-7-13(16(19,20)21)9-15(18)8-12;1-3-4-2;1-2/h5-9,11H,4H2,1-3H3;3-4H,1-2H2;1-2H/b10-5+,14-6+;;/t11-;;/m1../s1
InChIKeyBPMSQNSKBNAIGU-BRQMYGDDSA-N
MW384.43 g/mol
LogP7.77
Rot. Bonds5

About acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene

acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene (PubChem CID 143471717) has the molecular formula C22H25F5 and a molecular weight of 384.43 g/mol. Its IUPAC name is acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Nameacetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene
PubChem CID143471717
Molecular FormulaC22H25F5
Molecular Weight384.43 g/mol
Exact Mass384.19
IUPAC Nameacetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene
SMILESC#C.C=CC=C.CC/C(F)=C\C=C(/C)[C@@H](C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F5.C4H6.C2H2/c1-4-14(17)6-5-10(2)11(3)12-7-13(16(19,20)21)9-15(18)8-12;1-3-4-2;1-2/h5-9,11H,4H2,1-3H3;3-4H,1-2H2;1-2H/b10-5+,14-6+;;/t11-;;/m1../s1
InChIKeyBPMSQNSKBNAIGU-BRQMYGDDSA-N
XLogP7.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene?
The IUPAC name of acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene (CID 143471717) is acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene.
What is the SMILES notation for acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene?
The canonical SMILES for acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene is C#C.C=CC=C.CC/C(F)=C\C=C(/C)[C@@H](C)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene?
The InChIKey is BPMSQNSKBNAIGU-BRQMYGDDSA-N. The full InChI is InChI=1S/C16H17F5.C4H6.C2H2/c1-4-14(17)6-5-10(2)11(3)12-7-13(16(19,20)21)9-15(18)8-12;1-3-4-2;1-2/h5-9,11H,4H2,1-3H3;3-4H,1-2H2;1-2H/b10-5+,14-6+;;/t11-;;/m1../s1.
What are the key properties of acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene?
acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene has a molecular weight of 384.43 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;buta-1,3-diene;1-fluoro-3-[(2R,3E,5E)-6-fluoro-3-methylocta-3,5-dien-2-yl]-5-(trifluoromethyl)benzene is sourced from PubChem (CID 143471717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).