1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane

C17H28ClF3N2O — CID 172615036

IUPAC1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane
SMILESCCC.CNC(c1ccc(Cl)cc1)C(F)(F)F.C[C@@H]1CNCCO1
InChIInChI=1S/C9H9ClF3N.C5H11NO.C3H8/c1-14-8(9(11,12)13)6-2-4-7(10)5-3-6;1-5-4-6-2-3-7-5;1-3-2/h2-5,8,14H,1H3;5-6H,2-4H2,1H3;3H2,1-2H3/t;5-;/m.1./s1
InChIKeyBNORVBBMVHXRNB-UTYJZAQGSA-N
MW368.87 g/mol
LogP4.57
Rot. Bonds2

About 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane

1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane (PubChem CID 172615036) has the molecular formula C17H28ClF3N2O and a molecular weight of 368.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane
PubChem CID172615036
Molecular FormulaC17H28ClF3N2O
Molecular Weight368.87 g/mol
Exact Mass368.18
IUPAC Name1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane
SMILESCCC.CNC(c1ccc(Cl)cc1)C(F)(F)F.C[C@@H]1CNCCO1
InChIInChI=1S/C9H9ClF3N.C5H11NO.C3H8/c1-14-8(9(11,12)13)6-2-4-7(10)5-3-6;1-5-4-6-2-3-7-5;1-3-2/h2-5,8,14H,1H3;5-6H,2-4H2,1H3;3H2,1-2H3/t;5-;/m.1./s1
InChIKeyBNORVBBMVHXRNB-UTYJZAQGSA-N
XLogP4.57
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 53572033
CID 53572033
CID 53607141
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CID 3812359
CID 3812359
CID 3057363
CID 3057363
CID 16461923
CID 16461923
CID 56840735
CID 56840735
CID 54767408
CID 54767408
CID 90292
CID 90292
CID 3052530
CID 3052530
CID 17749821
CID 17749821

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane?
The IUPAC name of 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane (CID 172615036) is 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane.
What is the SMILES notation for 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane?
The canonical SMILES for 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane is CCC.CNC(c1ccc(Cl)cc1)C(F)(F)F.C[C@@H]1CNCCO1.
What is the InChIKey of 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane?
The InChIKey is BNORVBBMVHXRNB-UTYJZAQGSA-N. The full InChI is InChI=1S/C9H9ClF3N.C5H11NO.C3H8/c1-14-8(9(11,12)13)6-2-4-7(10)5-3-6;1-5-4-6-2-3-7-5;1-3-2/h2-5,8,14H,1H3;5-6H,2-4H2,1H3;3H2,1-2H3/t;5-;/m.1./s1.
What are the key properties of 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane?
1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane has a molecular weight of 368.87 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,2,2-trifluoro-N-methylethanamine;(2R)-2-methylmorpholine;propane is sourced from PubChem (CID 172615036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).