[1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol

C13H18F3N3O — CID 102719469

IUPAC[1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol
SMILESNc1cc(C(F)(F)F)cc(N2CCCCCC2CO)n1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)9-6-11(17)18-12(7-9)19-5-3-1-2-4-10(19)8-20/h6-7,10,20H,1-5,8H2,(H2,17,18)
InChIKeyWKFAZINUPFNPOS-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.42
Rot. Bonds2

About [1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol

[1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol (PubChem CID 102719469) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is [1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol
PubChem CID102719469
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name[1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol
SMILESNc1cc(C(F)(F)F)cc(N2CCCCCC2CO)n1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)9-6-11(17)18-12(7-9)19-5-3-1-2-4-10(19)8-20/h6-7,10,20H,1-5,8H2,(H2,17,18)
InChIKeyWKFAZINUPFNPOS-UHFFFAOYSA-N
XLogP2.42
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[6-hydrazinyl-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol
CID 102721155
[1-[6-hydrazinyl-4-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]methanol
CID 102720517
[1-(6-amino-2-cyclopropylpyrimidin-4-yl)azepan-2-yl]methanol
CID 116640662
[1-(6-amino-2-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 80794563
[1-(2,6-diaminopyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 80794344
6-(azocan-1-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 102717213
[1-(6-aminopyrazin-2-yl)piperidin-2-yl]methanol
CID 80648142
[(2S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 124506768
[1-(6-amino-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 80794639
[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 112726024
[1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol
CID 116635708
[1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-2-yl]methanol
CID 106771022

Frequently Asked Questions

What is the IUPAC name of [1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol?
The IUPAC name of [1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol (CID 102719469) is [1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol is Nc1cc(C(F)(F)F)cc(N2CCCCCC2CO)n1.
What is the InChIKey of [1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol?
The InChIKey is WKFAZINUPFNPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c14-13(15,16)9-6-11(17)18-12(7-9)19-5-3-1-2-4-10(19)8-20/h6-7,10,20H,1-5,8H2,(H2,17,18).
What are the key properties of [1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol?
[1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol has a molecular weight of 289.30 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol is sourced from PubChem (CID 102719469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).