3,3-difluoro-2-methylnonadec-5-yne

C20H36F2 — CID 170854908

IUPAC3,3-difluoro-2-methylnonadec-5-yne
SMILESCCCCCCCCCCCCCC#CCC(F)(F)C(C)C
InChIInChI=1S/C20H36F2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21,22)19(2)3/h19H,4-15,18H2,1-3H3
InChIKeyNPTSSNULIZCPLQ-UHFFFAOYSA-N
MW314.50 g/mol
LogP7.37
Rot. Bonds13

About 3,3-difluoro-2-methylnonadec-5-yne

3,3-difluoro-2-methylnonadec-5-yne (PubChem CID 170854908) has the molecular formula C20H36F2 and a molecular weight of 314.50 g/mol. Its IUPAC name is 3,3-difluoro-2-methylnonadec-5-yne.

Molecular Properties

Compound Name3,3-difluoro-2-methylnonadec-5-yne
PubChem CID170854908
Molecular FormulaC20H36F2
Molecular Weight314.50 g/mol
Exact Mass314.28
IUPAC Name3,3-difluoro-2-methylnonadec-5-yne
SMILESCCCCCCCCCCCCCC#CCC(F)(F)C(C)C
InChIInChI=1S/C20H36F2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21,22)19(2)3/h19H,4-15,18H2,1-3H3
InChIKeyNPTSSNULIZCPLQ-UHFFFAOYSA-N
XLogP7.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.50
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-methylnonadec-5-yne?
The IUPAC name of 3,3-difluoro-2-methylnonadec-5-yne (CID 170854908) is 3,3-difluoro-2-methylnonadec-5-yne.
What is the SMILES notation for 3,3-difluoro-2-methylnonadec-5-yne?
The canonical SMILES for 3,3-difluoro-2-methylnonadec-5-yne is CCCCCCCCCCCCCC#CCC(F)(F)C(C)C.
What is the InChIKey of 3,3-difluoro-2-methylnonadec-5-yne?
The InChIKey is NPTSSNULIZCPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21,22)19(2)3/h19H,4-15,18H2,1-3H3.
What are the key properties of 3,3-difluoro-2-methylnonadec-5-yne?
3,3-difluoro-2-methylnonadec-5-yne has a molecular weight of 314.50 g/mol, XLogP of 7.37, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-methylnonadec-5-yne is sourced from PubChem (CID 170854908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).