4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid

C19H18F4N2O5 — CID 167763894

IUPAC4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1c(F)cccc1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C17H17FN2O3.C2HF3O2/c18-16-3-1-2-15(17(16)20(21)22)14-6-4-13(5-7-14)12-19-8-10-23-11-9-19;3-2(4,5)1(6)7/h1-7H,8-12H2;(H,6,7)
InChIKeyIZNGFKPWHWFZDN-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.87
Rot. Bonds4

About 4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid

4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 167763894) has the molecular formula C19H18F4N2O5 and a molecular weight of 430.35 g/mol. Its IUPAC name is 4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID167763894
Molecular FormulaC19H18F4N2O5
Molecular Weight430.35 g/mol
Exact Mass430.12
IUPAC Name4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1c(F)cccc1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C17H17FN2O3.C2HF3O2/c18-16-3-1-2-15(17(16)20(21)22)14-6-4-13(5-7-14)12-19-8-10-23-11-9-19;3-2(4,5)1(6)7/h1-7H,8-12H2;(H,6,7)
InChIKeyIZNGFKPWHWFZDN-UHFFFAOYSA-N
XLogP3.87
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[4-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39234276
(2-fluorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724246
4-[[4-(4-fluorophenyl)phenyl]methyl]morpholine
CID 11161574
4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526514
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone
CID 171924705
5-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154924744
4-(3-fluoro-2-nitrophenyl)morpholine
CID 53255500
4-[4-(morpholin-4-ylmethyl)phenyl]phenol
CID 39226445
2-(morpholin-4-ylmethyl)-3-phenylbenzoic acid
CID 144848835
2-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39226434
(E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 78877006
[4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate
CID 175104763

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid (CID 167763894) is 4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1c(F)cccc1-c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is IZNGFKPWHWFZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3.C2HF3O2/c18-16-3-1-2-15(17(16)20(21)22)14-6-4-13(5-7-14)12-19-8-10-23-11-9-19;3-2(4,5)1(6)7/h1-7H,8-12H2;(H,6,7).
What are the key properties of 4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid?
4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 430.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-fluoro-2-nitrophenyl)phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167763894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).