7,7,7-trifluoroheptan-3-ylbenzene;yttrium

C13H16F3Y- — CID 59024607

IUPAC7,7,7-trifluoroheptan-3-ylbenzene;yttrium
SMILESCCC(CCCC(F)(F)F)c1cc[c-]cc1.[Y]
InChIInChI=1S/C13H16F3.Y/c1-2-11(9-6-10-13(14,15)16)12-7-4-3-5-8-12;/h4-5,7-8,11H,2,6,9-10H2,1H3;/q-1;
InChIKeyWVROMYZCLHMTMQ-UHFFFAOYSA-N
MW318.17 g/mol
LogP4.71
Rot. Bonds5

About 7,7,7-trifluoroheptan-3-ylbenzene;yttrium

7,7,7-trifluoroheptan-3-ylbenzene;yttrium (PubChem CID 59024607) has the molecular formula C13H16F3Y- and a molecular weight of 318.17 g/mol. Its IUPAC name is 7,7,7-trifluoroheptan-3-ylbenzene;yttrium.

Molecular Properties

Compound Name7,7,7-trifluoroheptan-3-ylbenzene;yttrium
PubChem CID59024607
Molecular FormulaC13H16F3Y-
Molecular Weight318.17 g/mol
Exact Mass318.03
IUPAC Name7,7,7-trifluoroheptan-3-ylbenzene;yttrium
SMILESCCC(CCCC(F)(F)F)c1cc[c-]cc1.[Y]
InChIInChI=1S/C13H16F3.Y/c1-2-11(9-6-10-13(14,15)16)12-7-4-3-5-8-12;/h4-5,7-8,11H,2,6,9-10H2,1H3;/q-1;
InChIKeyWVROMYZCLHMTMQ-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(-)-Zingiberene
CID 92776
2-Methyl-5-(6-methylhept-5-en-2-yl)cyclohexa-1,3-diene
CID 521253
Alpha-Zingiberene
CID 11127403
7-Epizingiberene
CID 21729595
delta-Curcumene
CID 57386731
(5S)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
CID 12447832
(4R)-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexene
CID 13579866
[(1E)-3-methylbuta-1,3-dienyl]cyclohexane
CID 5990710
Cyclohexene, 4-methyl-3-(1-methylethylidene)-
CID 564722
(4R)-1-methyl-4-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]cyclohexene
CID 24764079
(4R)-1-methyl-4-(6-methylhepta-2,4,6-trien-2-yl)cyclohexene
CID 162999964
(R)-2,6-Dimethyl-8,8-difluoro-2-octene
CID 101488936

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoroheptan-3-ylbenzene;yttrium?
The IUPAC name of 7,7,7-trifluoroheptan-3-ylbenzene;yttrium (CID 59024607) is 7,7,7-trifluoroheptan-3-ylbenzene;yttrium.
What is the SMILES notation for 7,7,7-trifluoroheptan-3-ylbenzene;yttrium?
The canonical SMILES for 7,7,7-trifluoroheptan-3-ylbenzene;yttrium is CCC(CCCC(F)(F)F)c1cc[c-]cc1.[Y].
What is the InChIKey of 7,7,7-trifluoroheptan-3-ylbenzene;yttrium?
The InChIKey is WVROMYZCLHMTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3.Y/c1-2-11(9-6-10-13(14,15)16)12-7-4-3-5-8-12;/h4-5,7-8,11H,2,6,9-10H2,1H3;/q-1;.
What are the key properties of 7,7,7-trifluoroheptan-3-ylbenzene;yttrium?
7,7,7-trifluoroheptan-3-ylbenzene;yttrium has a molecular weight of 318.17 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoroheptan-3-ylbenzene;yttrium is sourced from PubChem (CID 59024607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).