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

C12H22F3NO — CID 114338650

IUPAC1-[1-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CCC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-10(17)9-11-5-3-2-4-7-16(11)8-6-12(13,14)15/h10-11,17H,2-9H2,1H3
InChIKeyOGULWPZGDWVFCA-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.95
Rot. Bonds4

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

1-[1-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol (PubChem CID 114338650) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-[1-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol
PubChem CID114338650
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name1-[1-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CCC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-10(17)9-11-5-3-2-4-7-16(11)8-6-12(13,14)15/h10-11,17H,2-9H2,1H3
InChIKeyOGULWPZGDWVFCA-UHFFFAOYSA-N
XLogP2.95
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol (CID 114338650) is 1-[1-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1CCC(F)(F)F.
What is the InChIKey of 1-[1-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol?
The InChIKey is OGULWPZGDWVFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-10(17)9-11-5-3-2-4-7-16(11)8-6-12(13,14)15/h10-11,17H,2-9H2,1H3.
What are the key properties of 1-[1-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol?
1-[1-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol has a molecular weight of 253.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3,3-trifluoropropyl)azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).