5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline

C25H25F3N2O — CID 69218457

IUPAC5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline
SMILESCc1cc(F)c(N)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H25F3N2O/c1-16-12-24(28)25(29)14-21(16)18-8-10-30(11-9-18)15-17-2-4-19(5-3-17)31-20-6-7-22(26)23(27)13-20/h2-7,12-14,18H,8-11,15,29H2,1H3
InChIKeyLZVGHXJPEPWOCX-UHFFFAOYSA-N
MW426.48 g/mol
LogP6.17
Rot. Bonds5

About 5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline

5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline (PubChem CID 69218457) has the molecular formula C25H25F3N2O and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline.

Molecular Properties

Compound Name5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline
PubChem CID69218457
Molecular FormulaC25H25F3N2O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline
SMILESCc1cc(F)c(N)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H25F3N2O/c1-16-12-24(28)25(29)14-21(16)18-8-10-30(11-9-18)15-17-2-4-19(5-3-17)31-20-6-7-22(26)23(27)13-20/h2-7,12-14,18H,8-11,15,29H2,1H3
InChIKeyLZVGHXJPEPWOCX-UHFFFAOYSA-N
XLogP6.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]pyridin-3-amine
CID 69218307
2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline
CID 89112762
benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate
CID 69217729
N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
CID 87737066
butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 69116229
1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide
CID 140502338
N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
CID 87738206
4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine
CID 67196427
(2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 140502320
4-(4-ethylphenoxy)-1,2-difluorobenzene
CID 70811665
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 55216872
1-benzyl-4-(2,5-dimethylphenyl)piperidine
CID 130137270

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline?
The IUPAC name of 5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline (CID 69218457) is 5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline.
What is the SMILES notation for 5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline?
The canonical SMILES for 5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline is Cc1cc(F)c(N)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1.
What is the InChIKey of 5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline?
The InChIKey is LZVGHXJPEPWOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O/c1-16-12-24(28)25(29)14-21(16)18-8-10-30(11-9-18)15-17-2-4-19(5-3-17)31-20-6-7-22(26)23(27)13-20/h2-7,12-14,18H,8-11,15,29H2,1H3.
What are the key properties of 5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline?
5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline has a molecular weight of 426.48 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline is sourced from PubChem (CID 69218457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).