7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane

C18H35F3O — CID 126580710

IUPAC7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane
SMILESCCCCCCCC(C)(CCCCCC)O[C@@H](C)C(F)(F)F
InChIInChI=1S/C18H35F3O/c1-5-7-9-11-13-15-17(4,14-12-10-8-6-2)22-16(3)18(19,20)21/h16H,5-15H2,1-4H3/t16-,17?/m0/s1
InChIKeyIKVYGQLYAPESJN-BHWOMJMDSA-N
MW324.47 g/mol
LogP7.04
Rot. Bonds13

About 7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane

7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane (PubChem CID 126580710) has the molecular formula C18H35F3O and a molecular weight of 324.47 g/mol. Its IUPAC name is 7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane.

Molecular Properties

Compound Name7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane
PubChem CID126580710
Molecular FormulaC18H35F3O
Molecular Weight324.47 g/mol
Exact Mass324.26
IUPAC Name7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane
SMILESCCCCCCCC(C)(CCCCCC)O[C@@H](C)C(F)(F)F
InChIInChI=1S/C18H35F3O/c1-5-7-9-11-13-15-17(4,14-12-10-8-6-2)22-16(3)18(19,20)21/h16H,5-15H2,1-4H3/t16-,17?/m0/s1
InChIKeyIKVYGQLYAPESJN-BHWOMJMDSA-N
XLogP7.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.47
LogP ≤ 57.04
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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Frequently Asked Questions

What is the IUPAC name of 7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane?
The IUPAC name of 7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane (CID 126580710) is 7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane.
What is the SMILES notation for 7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane?
The canonical SMILES for 7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane is CCCCCCCC(C)(CCCCCC)O[C@@H](C)C(F)(F)F.
What is the InChIKey of 7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane?
The InChIKey is IKVYGQLYAPESJN-BHWOMJMDSA-N. The full InChI is InChI=1S/C18H35F3O/c1-5-7-9-11-13-15-17(4,14-12-10-8-6-2)22-16(3)18(19,20)21/h16H,5-15H2,1-4H3/t16-,17?/m0/s1.
What are the key properties of 7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane?
7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane has a molecular weight of 324.47 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane is sourced from PubChem (CID 126580710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).