1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol

C11H21F3O — CID 91033135

IUPAC1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol
SMILESCCCCC(C)(CCC)C(O)C(F)(F)F
InChIInChI=1S/C11H21F3O/c1-4-6-8-10(3,7-5-2)9(15)11(12,13)14/h9,15H,4-8H2,1-3H3
InChIKeyCQVCPYXDSGJXDZ-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.91
Rot. Bonds6

About 1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol

1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol (PubChem CID 91033135) has the molecular formula C11H21F3O and a molecular weight of 226.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol
PubChem CID91033135
Molecular FormulaC11H21F3O
Molecular Weight226.28 g/mol
Exact Mass226.15
IUPAC Name1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol
SMILESCCCCC(C)(CCC)C(O)C(F)(F)F
InChIInChI=1S/C11H21F3O/c1-4-6-8-10(3,7-5-2)9(15)11(12,13)14/h9,15H,4-8H2,1-3H3
InChIKeyCQVCPYXDSGJXDZ-UHFFFAOYSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol (CID 91033135) is 1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol is CCCCC(C)(CCC)C(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol?
The InChIKey is CQVCPYXDSGJXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3O/c1-4-6-8-10(3,7-5-2)9(15)11(12,13)14/h9,15H,4-8H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol?
1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol has a molecular weight of 226.28 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methyl-3-propylheptan-2-ol is sourced from PubChem (CID 91033135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).