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

C11H21F3N2O — CID 116634120

IUPAC[1-(3-amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol
SMILESCC(N)C(N1CCCCCC1CO)C(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-8(15)10(11(12,13)14)16-6-4-2-3-5-9(16)7-17/h8-10,17H,2-7,15H2,1H3
InChIKeyISWHFPFFEKNOKJ-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.50
Rot. Bonds3

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

[1-(3-amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol (PubChem CID 116634120) has the molecular formula C11H21F3N2O and a molecular weight of 254.30 g/mol. Its IUPAC name is [1-(3-amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol
PubChem CID116634120
Molecular FormulaC11H21F3N2O
Molecular Weight254.30 g/mol
Exact Mass254.16
IUPAC Name[1-(3-amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol
SMILESCC(N)C(N1CCCCCC1CO)C(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-8(15)10(11(12,13)14)16-6-4-2-3-5-9(16)7-17/h8-10,17H,2-7,15H2,1H3
InChIKeyISWHFPFFEKNOKJ-UHFFFAOYSA-N
XLogP1.50
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.50
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-trifluorobutan-2-yl)azepan-2-yl]methanol?
The IUPAC name of [1-(3-amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol (CID 116634120) is [1-(3-amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(3-amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol?
The canonical SMILES for [1-(3-amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol is CC(N)C(N1CCCCCC1CO)C(F)(F)F.
What is the InChIKey of [1-(3-amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol?
The InChIKey is ISWHFPFFEKNOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O/c1-8(15)10(11(12,13)14)16-6-4-2-3-5-9(16)7-17/h8-10,17H,2-7,15H2,1H3.
What are the key properties of [1-(3-amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol?
[1-(3-amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol has a molecular weight of 254.30 g/mol, XLogP of 1.50, 3 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-trifluorobutan-2-yl)azepan-2-yl]methanol is sourced from PubChem (CID 116634120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).