4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol

C15H22F3N3O — CID 56915324

IUPAC4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
SMILESCN(C)CC1(O)CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H22F3N3O/c1-20(2)11-14(22)6-3-8-21(9-7-14)13-5-4-12(10-19-13)15(16,17)18/h4-5,10,22H,3,6-9,11H2,1-2H3
InChIKeyVUOCKTTWNSKZLP-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.38
Rot. Bonds3

About 4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol

4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol (PubChem CID 56915324) has the molecular formula C15H22F3N3O and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
PubChem CID56915324
Molecular FormulaC15H22F3N3O
Molecular Weight317.35 g/mol
Exact Mass317.17
IUPAC Name4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
SMILESCN(C)CC1(O)CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H22F3N3O/c1-20(2)11-14(22)6-3-8-21(9-7-14)13-5-4-12(10-19-13)15(16,17)18/h4-5,10,22H,3,6-9,11H2,1-2H3
InChIKeyVUOCKTTWNSKZLP-UHFFFAOYSA-N
XLogP2.38
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol?
The IUPAC name of 4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol (CID 56915324) is 4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol.
What is the SMILES notation for 4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol?
The canonical SMILES for 4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol is CN(C)CC1(O)CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol?
The InChIKey is VUOCKTTWNSKZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-20(2)11-14(22)6-3-8-21(9-7-14)13-5-4-12(10-19-13)15(16,17)18/h4-5,10,22H,3,6-9,11H2,1-2H3.
What are the key properties of 4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol?
4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol has a molecular weight of 317.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azepan-4-ol is sourced from PubChem (CID 56915324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).