1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol

C12H22F3NO — CID 65077421

IUPAC1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol
SMILESCC(C)N1CCCC(O)(CCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO/c1-10(2)16-8-3-4-11(17,7-9-16)5-6-12(13,14)15/h10,17H,3-9H2,1-2H3
InChIKeyGVFNPPSJVBRVCA-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.95
Rot. Bonds3

About 1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol

1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol (PubChem CID 65077421) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol.

Molecular Properties

Compound Name1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol
PubChem CID65077421
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol
SMILESCC(C)N1CCCC(O)(CCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO/c1-10(2)16-8-3-4-11(17,7-9-16)5-6-12(13,14)15/h10,17H,3-9H2,1-2H3
InChIKeyGVFNPPSJVBRVCA-UHFFFAOYSA-N
XLogP2.95
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol?
The IUPAC name of 1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol (CID 65077421) is 1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol.
What is the SMILES notation for 1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol?
The canonical SMILES for 1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol is CC(C)N1CCCC(O)(CCC(F)(F)F)CC1.
What is the InChIKey of 1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol?
The InChIKey is GVFNPPSJVBRVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-10(2)16-8-3-4-11(17,7-9-16)5-6-12(13,14)15/h10,17H,3-9H2,1-2H3.
What are the key properties of 1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol?
1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol has a molecular weight of 253.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol is sourced from PubChem (CID 65077421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).