(2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one

C11H19F3N2O2 — CID 112737773

IUPAC(2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-2-8(15)9(17)16-6-3-4-10(18,5-7-16)11(12,13)14/h8,18H,2-7,15H2,1H3/t8-,10?/m0/s1
InChIKeyTWSYITJCNCSYGS-PEHGTWAWSA-N
MW268.28 g/mol
LogP1.03
Rot. Bonds2

About (2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one

(2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one (PubChem CID 112737773) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one
PubChem CID112737773
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name(2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-2-8(15)9(17)16-6-3-4-10(18,5-7-16)11(12,13)14/h8,18H,2-7,15H2,1H3/t8-,10?/m0/s1
InChIKeyTWSYITJCNCSYGS-PEHGTWAWSA-N
XLogP1.03
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one (CID 112737773) is (2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one is CC[C@H](N)C(=O)N1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one?
The InChIKey is TWSYITJCNCSYGS-PEHGTWAWSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-2-8(15)9(17)16-6-3-4-10(18,5-7-16)11(12,13)14/h8,18H,2-7,15H2,1H3/t8-,10?/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one?
(2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one has a molecular weight of 268.28 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one is sourced from PubChem (CID 112737773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).