4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane

C16H29F2N3 — CID 177323861

IUPAC4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane
SMILESCC.CC(C)n1nnc2c1CCCCC(C)(C)CC2(F)F
InChIInChI=1S/C14H23F2N3.C2H6/c1-10(2)19-11-7-5-6-8-13(3,4)9-14(15,16)12(11)17-18-19;1-2/h10H,5-9H2,1-4H3;1-2H3
InChIKeyHEOLSZNJFKSTFL-UHFFFAOYSA-N
MW301.43 g/mol
LogP5.12
Rot. Bonds1

About 4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane

4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane (PubChem CID 177323861) has the molecular formula C16H29F2N3 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane.

Molecular Properties

Compound Name4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane
PubChem CID177323861
Molecular FormulaC16H29F2N3
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane
SMILESCC.CC(C)n1nnc2c1CCCCC(C)(C)CC2(F)F
InChIInChI=1S/C14H23F2N3.C2H6/c1-10(2)19-11-7-5-6-8-13(3,4)9-14(15,16)12(11)17-18-19;1-2/h10H,5-9H2,1-4H3;1-2H3
InChIKeyHEOLSZNJFKSTFL-UHFFFAOYSA-N
XLogP5.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane?
The IUPAC name of 4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane (CID 177323861) is 4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane.
What is the SMILES notation for 4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane?
The canonical SMILES for 4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane is CC.CC(C)n1nnc2c1CCCCC(C)(C)CC2(F)F.
What is the InChIKey of 4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane?
The InChIKey is HEOLSZNJFKSTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N3.C2H6/c1-10(2)19-11-7-5-6-8-13(3,4)9-14(15,16)12(11)17-18-19;1-2/h10H,5-9H2,1-4H3;1-2H3.
What are the key properties of 4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane?
4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane has a molecular weight of 301.43 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-6,6-dimethyl-1-propan-2-yl-7,8,9,10-tetrahydro-5H-cyclonona[d]triazole;ethane is sourced from PubChem (CID 177323861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).