1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane

C17H33F3O2 — CID 141447005

IUPAC1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane
SMILESCCCCCCCOC(CC(F)(F)F)OCCCCCCC
InChIInChI=1S/C17H33F3O2/c1-3-5-7-9-11-13-21-16(15-17(18,19)20)22-14-12-10-8-6-4-2/h16H,3-15H2,1-2H3
InChIKeySTOTVLHWSXVGNQ-UHFFFAOYSA-N
MW326.44 g/mol
LogP6.24
Rot. Bonds15

About 1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane

1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane (PubChem CID 141447005) has the molecular formula C17H33F3O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane.

Molecular Properties

Compound Name1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane
PubChem CID141447005
Molecular FormulaC17H33F3O2
Molecular Weight326.44 g/mol
Exact Mass326.24
IUPAC Name1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane
SMILESCCCCCCCOC(CC(F)(F)F)OCCCCCCC
InChIInChI=1S/C17H33F3O2/c1-3-5-7-9-11-13-21-16(15-17(18,19)20)22-14-12-10-8-6-4-2/h16H,3-15H2,1-2H3
InChIKeySTOTVLHWSXVGNQ-UHFFFAOYSA-N
XLogP6.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 19891154
3-dodecoxy-1,1,2-trifluorobutan-1-ol
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1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane
CID 146488162
1,1-dibutoxyoctane
CID 54557001
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CID 175410550
4-butoxy-1,1,1-trifluoro-4-methoxybutane
CID 71345040
2-hexoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
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CID 57029724

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane?
The IUPAC name of 1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane (CID 141447005) is 1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane.
What is the SMILES notation for 1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane?
The canonical SMILES for 1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane is CCCCCCCOC(CC(F)(F)F)OCCCCCCC.
What is the InChIKey of 1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane?
The InChIKey is STOTVLHWSXVGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3O2/c1-3-5-7-9-11-13-21-16(15-17(18,19)20)22-14-12-10-8-6-4-2/h16H,3-15H2,1-2H3.
What are the key properties of 1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane?
1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane has a molecular weight of 326.44 g/mol, XLogP of 6.24, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane is sourced from PubChem (CID 141447005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).