[1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol

C12H23F3N2O — CID 116634245

IUPAC[1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol
SMILESCCC(N)C(N1CCCCCC1CO)C(F)(F)F
InChIInChI=1S/C12H23F3N2O/c1-2-10(16)11(12(13,14)15)17-7-5-3-4-6-9(17)8-18/h9-11,18H,2-8,16H2,1H3
InChIKeyUMAIRFLGAQZLRN-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.89
Rot. Bonds4

About [1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol

[1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol (PubChem CID 116634245) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is [1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol
PubChem CID116634245
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Name[1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol
SMILESCCC(N)C(N1CCCCCC1CO)C(F)(F)F
InChIInChI=1S/C12H23F3N2O/c1-2-10(16)11(12(13,14)15)17-7-5-3-4-6-9(17)8-18/h9-11,18H,2-8,16H2,1H3
InChIKeyUMAIRFLGAQZLRN-UHFFFAOYSA-N
XLogP1.89
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-4,4-difluoroazepan-2-yl]methanol
CID 172288494
2-(2,2,2-Trifluoroethylamino)heptan-1-ol
CID 61045290
[1-(3-Amino-1,1,1-trifluoropropan-2-yl)piperidin-2-yl]methanol
CID 61407087
2-[1-(3-Amino-1,1,1-trifluorobutan-2-yl)piperidin-2-yl]ethanol
CID 61647543
2-[1-(3-Amino-1,1,1-trifluoropentan-2-yl)piperidin-2-yl]ethanol
CID 61647544
[1-(3-Amino-1,1,1-trifluorobutan-2-yl)piperidin-2-yl]methanol
CID 61648294
[1-(3-Amino-1,1,1-trifluoropentan-2-yl)piperidin-2-yl]methanol
CID 61648295
3-[1-(3-Amino-1,1,1-trifluoropentan-2-yl)pyrrolidin-2-yl]propan-1-ol
CID 62468761
3-[1-(3-Amino-1,1,1-trifluorobutan-2-yl)pyrrolidin-2-yl]propan-1-ol
CID 62468935
[1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]azepan-2-yl]methanol
CID 103366473
(5,5-Difluoroazepan-2-yl)methanol
CID 105432607
3-Amino-2-[methyl(2,2,2-trifluoroethyl)amino]hexan-1-ol
CID 114356745

Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol?
The IUPAC name of [1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol (CID 116634245) is [1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol?
The canonical SMILES for [1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol is CCC(N)C(N1CCCCCC1CO)C(F)(F)F.
What is the InChIKey of [1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol?
The InChIKey is UMAIRFLGAQZLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-2-10(16)11(12(13,14)15)17-7-5-3-4-6-9(17)8-18/h9-11,18H,2-8,16H2,1H3.
What are the key properties of [1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol?
[1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol has a molecular weight of 268.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-amino-1,1,1-trifluoropentan-2-yl)azepan-2-yl]methanol is sourced from PubChem (CID 116634245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).