(2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol

C9H16F3NO2 — CID 129412709

IUPAC(2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
SMILESC[C@@H]1CN(C[C@@H](O)C(F)(F)F)CCCO1
InChIInChI=1S/C9H16F3NO2/c1-7-5-13(3-2-4-15-7)6-8(14)9(10,11)12/h7-8,14H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyRJGXMZJLYVNRMT-HTQZYQBOSA-N
MW227.23 g/mol
LogP1.02
Rot. Bonds2

About (2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol

(2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol (PubChem CID 129412709) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
PubChem CID129412709
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name(2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
SMILESC[C@@H]1CN(C[C@@H](O)C(F)(F)F)CCCO1
InChIInChI=1S/C9H16F3NO2/c1-7-5-13(3-2-4-15-7)6-8(14)9(10,11)12/h7-8,14H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyRJGXMZJLYVNRMT-HTQZYQBOSA-N
XLogP1.02
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol (CID 129412709) is (2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol is C[C@@H]1CN(C[C@@H](O)C(F)(F)F)CCCO1.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol?
The InChIKey is RJGXMZJLYVNRMT-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-7-5-13(3-2-4-15-7)6-8(14)9(10,11)12/h7-8,14H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol has a molecular weight of 227.23 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol is sourced from PubChem (CID 129412709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).