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

C18H37F3N4O4 — CID 131739490

IUPAC2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate
SMILESN[C@H]1CCCN(CCO)CC1.O=C([O-])C(F)(F)F.[NH3+][C@H]1CCCN(CCO)CC1
InChIInChI=1S/2C8H18N2O.C2HF3O2/c2*9-8-2-1-4-10(5-3-8)6-7-11;3-2(4,5)1(6)7/h2*8,11H,1-7,9H2;(H,6,7)/t2*8-;/m00./s1
InChIKeyDAQCYYUBTACHNS-QXGOIDDHSA-N
MW430.51 g/mol
LogP-1.83
Rot. Bonds4

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

2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 131739490) has the molecular formula C18H37F3N4O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate
PubChem CID131739490
Molecular FormulaC18H37F3N4O4
Molecular Weight430.51 g/mol
Exact Mass430.28
IUPAC Name2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate
SMILESN[C@H]1CCCN(CCO)CC1.O=C([O-])C(F)(F)F.[NH3+][C@H]1CCCN(CCO)CC1
InChIInChI=1S/2C8H18N2O.C2HF3O2/c2*9-8-2-1-4-10(5-3-8)6-7-11;3-2(4,5)1(6)7/h2*8,11H,1-7,9H2;(H,6,7)/t2*8-;/m00./s1
InChIKeyDAQCYYUBTACHNS-QXGOIDDHSA-N
XLogP-1.83
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate (CID 131739490) is 2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate is N[C@H]1CCCN(CCO)CC1.O=C([O-])C(F)(F)F.[NH3+][C@H]1CCCN(CCO)CC1.
What is the InChIKey of 2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is DAQCYYUBTACHNS-QXGOIDDHSA-N. The full InChI is InChI=1S/2C8H18N2O.C2HF3O2/c2*9-8-2-1-4-10(5-3-8)6-7-11;3-2(4,5)1(6)7/h2*8,11H,1-7,9H2;(H,6,7)/t2*8-;/m00./s1.
What are the key properties of 2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate?
2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 430.51 g/mol, XLogP of -1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-aminoazepan-1-yl]ethanol;[(4S)-1-(2-hydroxyethyl)azepan-4-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 131739490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).