1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane

C13H25F3O — CID 146488162

IUPAC1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane
SMILESCCCCCCCO[C@H](C(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H25F3O/c1-5-6-7-8-9-10-17-11(12(2,3)4)13(14,15)16/h11H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyNBEJQJHORIIOHL-LLVKDONJSA-N
MW254.34 g/mol
LogP4.95
Rot. Bonds7

About 1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane

1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane (PubChem CID 146488162) has the molecular formula C13H25F3O and a molecular weight of 254.34 g/mol. Its IUPAC name is 1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane.

Molecular Properties

Compound Name1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane
PubChem CID146488162
Molecular FormulaC13H25F3O
Molecular Weight254.34 g/mol
Exact Mass254.19
IUPAC Name1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane
SMILESCCCCCCCO[C@H](C(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H25F3O/c1-5-6-7-8-9-10-17-11(12(2,3)4)13(14,15)16/h11H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyNBEJQJHORIIOHL-LLVKDONJSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,2,2-tetrafluoroethoxy)hexane
CID 152744649
1-(difluoromethoxy)decane
CID 14400535
1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane
CID 141447005
2,2-dimethyl-3-pentoxypentane
CID 23119504
4,4,4-trifluoro-3-heptoxybutan-1-ol
CID 19905066
3,3,3-trifluoro-2-hexoxypropanoic acid
CID 22913377
5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylpentan-1-amine
CID 102723237
1-(1-fluoroethoxy)tridecane
CID 175410550
butyl 3,3,3-trifluoro-2-hexoxypropanoate
CID 22913455
1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane
CID 102722024
azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride
CID 174893450
2,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylundecane
CID 151916088

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane?
The IUPAC name of 1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane (CID 146488162) is 1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane.
What is the SMILES notation for 1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane?
The canonical SMILES for 1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane is CCCCCCCO[C@H](C(C)(C)C)C(F)(F)F.
What is the InChIKey of 1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane?
The InChIKey is NBEJQJHORIIOHL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25F3O/c1-5-6-7-8-9-10-17-11(12(2,3)4)13(14,15)16/h11H,5-10H2,1-4H3/t11-/m1/s1.
What are the key properties of 1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane?
1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane has a molecular weight of 254.34 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane is sourced from PubChem (CID 146488162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).