3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline

C22H19F4NO2 — CID 141062726

IUPAC3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline
SMILESCc1cccc(Oc2cccc(NCc3cccc(OC(F)(F)C(F)F)c3)c2)c1
InChIInChI=1S/C22H19F4NO2/c1-15-5-2-8-18(11-15)28-19-9-4-7-17(13-19)27-14-16-6-3-10-20(12-16)29-22(25,26)21(23)24/h2-13,21,27H,14H2,1H3
InChIKeyLOUFTLWQGUXTSG-UHFFFAOYSA-N
MW405.39 g/mol
LogP6.64
Rot. Bonds8

About 3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline

3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline (PubChem CID 141062726) has the molecular formula C22H19F4NO2 and a molecular weight of 405.39 g/mol. Its IUPAC name is 3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline
PubChem CID141062726
Molecular FormulaC22H19F4NO2
Molecular Weight405.39 g/mol
Exact Mass405.14
IUPAC Name3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline
SMILESCc1cccc(Oc2cccc(NCc3cccc(OC(F)(F)C(F)F)c3)c2)c1
InChIInChI=1S/C22H19F4NO2/c1-15-5-2-8-18(11-15)28-19-9-4-7-17(13-19)27-14-16-6-3-10-20(12-16)29-22(25,26)21(23)24/h2-13,21,27H,14H2,1H3
InChIKeyLOUFTLWQGUXTSG-UHFFFAOYSA-N
XLogP6.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.39
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline
CID 141062764
3-methyl-N-[(3-phenoxyphenyl)methyl]aniline
CID 86024884
2,5-difluoro-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline
CID 11002165
1-(1,1,2,3,3,3-hexafluoropropoxy)-3-methylbenzene
CID 152766839
3-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 10925650
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
N-[[3-(3-methylphenoxy)phenyl]methyl]ethanamine
CID 63942314
N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline
CID 141060077
N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]acetamide
CID 73253844
[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 18407225
[3-[(3-methylphenyl)methylamino]phenyl] acetate
CID 82533297
5-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-3-amine
CID 103824040

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline?
The IUPAC name of 3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline (CID 141062726) is 3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline?
The canonical SMILES for 3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline is Cc1cccc(Oc2cccc(NCc3cccc(OC(F)(F)C(F)F)c3)c2)c1.
What is the InChIKey of 3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline?
The InChIKey is LOUFTLWQGUXTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO2/c1-15-5-2-8-18(11-15)28-19-9-4-7-17(13-19)27-14-16-6-3-10-20(12-16)29-22(25,26)21(23)24/h2-13,21,27H,14H2,1H3.
What are the key properties of 3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline?
3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline has a molecular weight of 405.39 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 141062726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).