(4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol

C12H15F3N2O — CID 164635074

IUPAC(4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
SMILESO[C@H]1CCCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)10-4-1-5-11(16-10)17-7-2-3-9(18)6-8-17/h1,4-5,9,18H,2-3,6-8H2/t9-/m0/s1
InChIKeyRSOFURDJWXZWAM-VIFPVBQESA-N
MW260.26 g/mol
LogP2.45
Rot. Bonds1

About (4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol

(4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol (PubChem CID 164635074) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is (4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol.

Molecular Properties

Compound Name(4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
PubChem CID164635074
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name(4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
SMILESO[C@H]1CCCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)10-4-1-5-11(16-10)17-7-2-3-9(18)6-8-17/h1,4-5,9,18H,2-3,6-8H2/t9-/m0/s1
InChIKeyRSOFURDJWXZWAM-VIFPVBQESA-N
XLogP2.45
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol?
The IUPAC name of (4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol (CID 164635074) is (4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol.
What is the SMILES notation for (4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol?
The canonical SMILES for (4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol is O[C@H]1CCCN(c2cccc(C(F)(F)F)n2)CC1.
What is the InChIKey of (4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol?
The InChIKey is RSOFURDJWXZWAM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-12(14,15)10-4-1-5-11(16-10)17-7-2-3-9(18)6-8-17/h1,4-5,9,18H,2-3,6-8H2/t9-/m0/s1.
What are the key properties of (4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol?
(4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol has a molecular weight of 260.26 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[6-(trifluoromethyl)-2-pyridinyl]azepan-4-ol is sourced from PubChem (CID 164635074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).