1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne

C22H39F3O2 — CID 170688830

IUPAC1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne
SMILESCC(C)OCCOCCCCCCCCCCCCCCC#CC(F)(F)F
InChIInChI=1S/C22H39F3O2/c1-21(2)27-20-19-26-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(23,24)25/h21H,3-14,16,18-20H2,1-2H3
InChIKeyMFYQNWTVIUYGJE-UHFFFAOYSA-N
MW392.55 g/mol
LogP7.07
Rot. Bonds18

About 1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne

1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne (PubChem CID 170688830) has the molecular formula C22H39F3O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne.

Molecular Properties

Compound Name1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne
PubChem CID170688830
Molecular FormulaC22H39F3O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Name1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne
SMILESCC(C)OCCOCCCCCCCCCCCCCCC#CC(F)(F)F
InChIInChI=1S/C22H39F3O2/c1-21(2)27-20-19-26-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(23,24)25/h21H,3-14,16,18-20H2,1-2H3
InChIKeyMFYQNWTVIUYGJE-UHFFFAOYSA-N
XLogP7.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Dodec-9-ynoxy-1,1,1-trifluoropropan-2-ol
CID 49793291
3-Fluoro-2-propoxy-3-(1,2,2-trifluoroethenoxy)heptadecane
CID 88207175
3-Fluoro-2-propoxy-1-(1,2,2-trifluoroethenoxy)heptadecane
CID 88207178
(6,6-Difluorocyclooct-4-yn-1-yl)oxycyclododecane
CID 88878691
2-(12,12,12-Trifluorododecoxymethyl)oxane
CID 89576544
2-(16,16,16-Trifluorohexadecoxymethyl)oxane
CID 89576546
2-(15,15,15-Trifluoropentadecoxymethyl)oxane
CID 89576547
2-(14,14,14-Trifluorotetradecoxymethyl)oxane
CID 89576549
2-(13,13,13-Trifluorotridecoxymethyl)oxane
CID 89576553
2-(17,17,17-Trifluoroheptadecoxymethyl)oxane
CID 89576555
2-(19,19,19-Trifluorononadecoxymethyl)oxane
CID 89576556
2-(18,18,18-Trifluorooctadecoxymethyl)oxane
CID 89576558

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne?
The IUPAC name of 1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne (CID 170688830) is 1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne.
What is the SMILES notation for 1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne?
The canonical SMILES for 1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne is CC(C)OCCOCCCCCCCCCCCCCCC#CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne?
The InChIKey is MFYQNWTVIUYGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F3O2/c1-21(2)27-20-19-26-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(23,24)25/h21H,3-14,16,18-20H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne?
1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne has a molecular weight of 392.55 g/mol, XLogP of 7.07, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne is sourced from PubChem (CID 170688830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).