(1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene

C33H49F3 — CID 151544877

IUPAC(1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene
SMILESCCCCCCCCCCC(CCCCCCCC)C(c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H49F3/c1-3-5-7-9-11-12-14-18-24-29(23-17-13-10-8-6-4-2)32(33(34,35)36,30-25-19-15-20-26-30)31-27-21-16-22-28-31/h15-16,19-22,25-29H,3-14,17-18,23-24H2,1-2H3
InChIKeyPZFWFUHCJBGTKN-UHFFFAOYSA-N
MW502.75 g/mol
LogP11.43
Rot. Bonds19

About (1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene

(1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene (PubChem CID 151544877) has the molecular formula C33H49F3 and a molecular weight of 502.75 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene
PubChem CID151544877
Molecular FormulaC33H49F3
Molecular Weight502.75 g/mol
Exact Mass502.38
IUPAC Name(1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene
SMILESCCCCCCCCCCC(CCCCCCCC)C(c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H49F3/c1-3-5-7-9-11-12-14-18-24-29(23-17-13-10-8-6-4-2)32(33(34,35)36,30-25-19-15-20-26-30)31-27-21-16-22-28-31/h15-16,19-22,25-29H,3-14,17-18,23-24H2,1-2H3
InChIKeyPZFWFUHCJBGTKN-UHFFFAOYSA-N
XLogP11.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 143461703
(1,1-dimethoxy-2-octylundecyl)benzene
CID 151680252
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CID 71195248
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CID 67797031
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CID 122389329
1,1-difluoroheptylbenzene
CID 12070547
15-phenylnonacosan-15-ylbenzene
CID 141310981
1,1,2,2,3-pentabromododecylbenzene
CID 67852937
2-fluoro-2-phenyldodecan-1-amine
CID 115918070
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CID 63420123

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene?
The IUPAC name of (1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene (CID 151544877) is (1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene.
What is the SMILES notation for (1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene?
The canonical SMILES for (1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene is CCCCCCCCCCC(CCCCCCCC)C(c1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene?
The InChIKey is PZFWFUHCJBGTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49F3/c1-3-5-7-9-11-12-14-18-24-29(23-17-13-10-8-6-4-2)32(33(34,35)36,30-25-19-15-20-26-30)31-27-21-16-22-28-31/h15-16,19-22,25-29H,3-14,17-18,23-24H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene?
(1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene has a molecular weight of 502.75 g/mol, XLogP of 11.43, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene is sourced from PubChem (CID 151544877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).