[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate

C10H19F3N2O3 — CID 68710064

IUPAC[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@H]1CCCN(CCO)CC1
InChIInChI=1S/C8H18N2O.C2HF3O2/c9-8-2-1-4-10(5-3-8)6-7-11;3-2(4,5)1(6)7/h8,11H,1-7,9H2;(H,6,7)/t8-;/m0./s1
InChIKeyHLFDUWONBCTHAY-QRPNPIFTSA-N
MW272.27 g/mol
LogP-1.63
Rot. Bonds2

About [(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate

[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 68710064) has the molecular formula C10H19F3N2O3 and a molecular weight of 272.27 g/mol. Its IUPAC name is [(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate
PubChem CID68710064
Molecular FormulaC10H19F3N2O3
Molecular Weight272.27 g/mol
Exact Mass272.13
IUPAC Name[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@H]1CCCN(CCO)CC1
InChIInChI=1S/C8H18N2O.C2HF3O2/c9-8-2-1-4-10(5-3-8)6-7-11;3-2(4,5)1(6)7/h8,11H,1-7,9H2;(H,6,7)/t8-;/m0./s1
InChIKeyHLFDUWONBCTHAY-QRPNPIFTSA-N
XLogP-1.63
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4S)-4-aminoazepan-1-yl]ethyl 2,2,2-trifluoroacetate
CID 57463519
3-[(4S)-4-aminoazepan-1-yl]propyl 2,2,2-trifluoroacetate
CID 57463522
(4s)-1-(3-Hydroxypropyl)azepan-4-aminium trifluoroacetate
CID 68713238
2-(4-Aminoazepan-1-yl)ethyl 2,2,2-trifluoroacetate
CID 68895744
3-(4-Aminoazepan-1-yl)propyl 2,2,2-trifluoroacetate
CID 68898310
2-[(4s)-4-Aminoazepan-1-yl]ethanol (4s)-1-(2-hydroxyethyl)azepan-4-aminium trifluoroacetate
CID 131739490
2-(1,4-Diazepan-1-ium-1-yl)propan-1-ol;2,2,2-trifluoroacetate
CID 159286480
(4S)-1-[2-(dimethylamino)ethyl]azepan-4-amine;2,2,2-trifluoroacetic acid
CID 171927426
2-[(4S)-4-aminoazepan-1-yl]ethanol;2,2,2-trifluoroacetic acid
CID 171929454
3-[(4S)-4-aminoazepan-1-yl]propan-1-ol;2,2,2-trifluoroacetic acid
CID 171929531
2-(4-Aminoazepan-1-yl)ethanol;2,2,2-trifluoroacetic acid
CID 173120655
Azepan-4-amine;2,2,2-trifluoroacetic acid
CID 176005115

Frequently Asked Questions

What is the IUPAC name of [(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate (CID 68710064) is [(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+][C@H]1CCCN(CCO)CC1.
What is the InChIKey of [(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is HLFDUWONBCTHAY-QRPNPIFTSA-N. The full InChI is InChI=1S/C8H18N2O.C2HF3O2/c9-8-2-1-4-10(5-3-8)6-7-11;3-2(4,5)1(6)7/h8,11H,1-7,9H2;(H,6,7)/t8-;/m0./s1.
What are the key properties of [(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate?
[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 272.27 g/mol, XLogP of -1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 68710064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).