2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline

C26H26F3N3O — CID 139982487

IUPAC2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline
SMILESNc1ccccc1C(N=C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C26H26F3N3O/c27-26(28,29)33-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)31-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)30/h1-12,17,25H,13-16,18,30H2
InChIKeyKDNHIXUZHFLZKR-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.99
Rot. Bonds6

About 2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline

2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline (PubChem CID 139982487) has the molecular formula C26H26F3N3O and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline.

Molecular Properties

Compound Name2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline
PubChem CID139982487
Molecular FormulaC26H26F3N3O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline
SMILESNc1ccccc1C(N=C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C26H26F3N3O/c27-26(28,29)33-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)31-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)30/h1-12,17,25H,13-16,18,30H2
InChIKeyKDNHIXUZHFLZKR-UHFFFAOYSA-N
XLogP5.99
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[[1-[(3-methoxyphenyl)methyl]piperidin-4-ylidene]amino]-phenylmethyl]aniline
CID 139982488
2-[1-[(1-benzylpiperidin-4-ylidene)amino]-2-methylpropyl]aniline
CID 139982520
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 138381001
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
(4aS,9aS)-4-benzyl-7-[[3-(trifluoromethoxy)phenyl]methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805514
1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 74229094
4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 107104811
N-[(2-aminophenyl)-phenylmethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 139982347
CID 174928959
CID 174928959
2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]acetamide
CID 97160311
ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394661

Frequently Asked Questions

What is the IUPAC name of 2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline?
The IUPAC name of 2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline (CID 139982487) is 2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline.
What is the SMILES notation for 2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline?
The canonical SMILES for 2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline is Nc1ccccc1C(N=C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1)c1ccccc1.
What is the InChIKey of 2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline?
The InChIKey is KDNHIXUZHFLZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O/c27-26(28,29)33-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)31-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)30/h1-12,17,25H,13-16,18,30H2.
What are the key properties of 2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline?
2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline has a molecular weight of 453.51 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-ylidene]amino]methyl]aniline is sourced from PubChem (CID 139982487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).