1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol

C12H22F3NO — CID 79068937

IUPAC1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol
SMILESCCC(C)(C(O)CCC(F)(F)F)N1CCCC1
InChIInChI=1S/C12H22F3NO/c1-3-11(2,16-8-4-5-9-16)10(17)6-7-12(13,14)15/h10,17H,3-9H2,1-2H3
InChIKeySAIVCYDKWRLYQE-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.95
Rot. Bonds5

About 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol

1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol (PubChem CID 79068937) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol
PubChem CID79068937
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol
SMILESCCC(C)(C(O)CCC(F)(F)F)N1CCCC1
InChIInChI=1S/C12H22F3NO/c1-3-11(2,16-8-4-5-9-16)10(17)6-7-12(13,14)15/h10,17H,3-9H2,1-2H3
InChIKeySAIVCYDKWRLYQE-UHFFFAOYSA-N
XLogP2.95
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol?
The IUPAC name of 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol (CID 79068937) is 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol.
What is the SMILES notation for 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol?
The canonical SMILES for 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol is CCC(C)(C(O)CCC(F)(F)F)N1CCCC1.
What is the InChIKey of 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol?
The InChIKey is SAIVCYDKWRLYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-3-11(2,16-8-4-5-9-16)10(17)6-7-12(13,14)15/h10,17H,3-9H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol?
1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol has a molecular weight of 253.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-ol is sourced from PubChem (CID 79068937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).