1,1,1-trifluoro-2-methyloctadecane

C19H37F3 — CID 154037460

IUPAC1,1,1-trifluoro-2-methyloctadecane
SMILESCCCCCCCCCCCCCCCCC(C)C(F)(F)F
InChIInChI=1S/C19H37F3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20,21)22/h18H,3-17H2,1-2H3
InChIKeyCGNGFXYAYLZBFY-UHFFFAOYSA-N
MW322.50 g/mol
LogP8.06
Rot. Bonds15

About 1,1,1-trifluoro-2-methyloctadecane

1,1,1-trifluoro-2-methyloctadecane (PubChem CID 154037460) has the molecular formula C19H37F3 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyloctadecane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyloctadecane
PubChem CID154037460
Molecular FormulaC19H37F3
Molecular Weight322.50 g/mol
Exact Mass322.28
IUPAC Name1,1,1-trifluoro-2-methyloctadecane
SMILESCCCCCCCCCCCCCCCCC(C)C(F)(F)F
InChIInChI=1S/C19H37F3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20,21)22/h18H,3-17H2,1-2H3
InChIKeyCGNGFXYAYLZBFY-UHFFFAOYSA-N
XLogP8.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 58.06
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 22011095
1,1,1,2,2,3,3,4,4-Nonafluoro-7-methyloctane
CID 22011096
1,1-Difluoro-2-hexylcyclopropane
CID 23235827
1,20-Difluoro-9,12-dimethylicosane
CID 102842
7-(Fluoromethyl)pentadecane
CID 12030558
4-(Difluoromethyl)octane
CID 14909954
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-11-methyldodecane
CID 20576124
1,1,1-Trifluoro-19,24-dioctadecyldotetracontane
CID 86174523
1,1,1,42,42,42-Hexafluoro-19,24-bis(18,18,18-trifluorooctadecyl)dotetracontane
CID 101666750
1-Fluoro-3,7,11,15-tetramethylhexadecane
CID 123173855
1,1,2,2-Tetrafluoro-3-hexadecyl-cyclobutane
CID 129658447

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyloctadecane?
The IUPAC name of 1,1,1-trifluoro-2-methyloctadecane (CID 154037460) is 1,1,1-trifluoro-2-methyloctadecane.
What is the SMILES notation for 1,1,1-trifluoro-2-methyloctadecane?
The canonical SMILES for 1,1,1-trifluoro-2-methyloctadecane is CCCCCCCCCCCCCCCCC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methyloctadecane?
The InChIKey is CGNGFXYAYLZBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37F3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20,21)22/h18H,3-17H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-methyloctadecane?
1,1,1-trifluoro-2-methyloctadecane has a molecular weight of 322.50 g/mol, XLogP of 8.06, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methyloctadecane is sourced from PubChem (CID 154037460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).