(1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid

C15H21F3N2O3 — CID 86629533

IUPAC(1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CNC1CCOCC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O.C2HF3O2/c14-13(11-4-2-1-3-5-11)10-15-12-6-8-16-9-7-12;3-2(4,5)1(6)7/h1-5,12-13,15H,6-10,14H2;(H,6,7)/t13-;/m0./s1
InChIKeyVLRPDCDVQVMKQH-ZOWNYOTGSA-N
MW334.34 g/mol
LogP2.09
Rot. Bonds4

About (1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid

(1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 86629533) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is (1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID86629533
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name(1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CNC1CCOCC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O.C2HF3O2/c14-13(11-4-2-1-3-5-11)10-15-12-6-8-16-9-7-12;3-2(4,5)1(6)7/h1-5,12-13,15H,6-10,14H2;(H,6,7)/t13-;/m0./s1
InChIKeyVLRPDCDVQVMKQH-ZOWNYOTGSA-N
XLogP2.09
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 86629533) is (1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid is N[C@@H](CNC1CCOCC1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is VLRPDCDVQVMKQH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H20N2O.C2HF3O2/c14-13(11-4-2-1-3-5-11)10-15-12-6-8-16-9-7-12;3-2(4,5)1(6)7/h1-5,12-13,15H,6-10,14H2;(H,6,7)/t13-;/m0./s1.
What are the key properties of (1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
(1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 334.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-(oxan-4-yl)-1-phenylethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86629533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).