[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine

C29H34F2N2O — CID 155463726

IUPAC[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine
SMILESCc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc(-c2ccc(CN)c(F)c2)c1C
InChIInChI=1S/C29H34F2N2O/c1-20-25(22-10-11-23(19-32)28(31)18-22)6-3-7-26(20)27-8-4-9-29(21(27)2)34-17-5-14-33-15-12-24(30)13-16-33/h3-4,6-11,18,24H,5,12-17,19,32H2,1-2H3
InChIKeyCFHQRIDZSSNSOU-UHFFFAOYSA-N
MW464.60 g/mol
LogP6.44
Rot. Bonds8

About [2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine

[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine (PubChem CID 155463726) has the molecular formula C29H34F2N2O and a molecular weight of 464.60 g/mol. Its IUPAC name is [2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine
PubChem CID155463726
Molecular FormulaC29H34F2N2O
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine
SMILESCc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc(-c2ccc(CN)c(F)c2)c1C
InChIInChI=1S/C29H34F2N2O/c1-20-25(22-10-11-23(19-32)28(31)18-22)6-3-7-26(20)27-8-4-9-29(21(27)2)34-17-5-14-33-15-12-24(30)13-16-33/h3-4,6-11,18,24H,5,12-17,19,32H2,1-2H3
InChIKeyCFHQRIDZSSNSOU-UHFFFAOYSA-N
XLogP6.44
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-((6-Methoxy-1-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-7-yl)methyl)amino-2-phenylpiperidine
CID 44593634
1-(2-(benzyloxy)naphthalen-1-yl)-N-methylmethanamine hydrochloride
CID 2964158
4-{3-[(3-Fluorophenyl)methoxy]-2-methylphenyl}piperidine
CID 25263313
4-{2-Methyl-3-[(3-methylphenyl)methoxy]phenyl}piperidine
CID 25263316
4-{3-[(3,4-Difluorophenyl)methoxy]-2-methylphenyl}piperidine
CID 25263317
4-{3-[(1S)-1-(3-fluorophenyl)ethoxy]-2-methylphenyl}piperidine
CID 25263320
4-{3-[(1R)-1-(3-fluorophenyl)ethoxy]-2-methylphenyl}piperidine
CID 25263321
4-[3-(3-Fluorophenoxymethyl)-2-methylphenyl]piperidine
CID 25263343
(2S,3S)-N-[[3-methoxy-8-methyl-8-(trifluoromethyl)-6,7-dihydro-5H-naphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine
CID 44593636
(2E,4E)-N-(3,4-dihydro-2H-chromen-7-ylmethyl)-N-methyl-5-(4-phenylphenyl)penta-2,4-dien-1-amine;hydrochloride
CID 137650046
4-(4-Fluorophenyl)-1-(4-methoxy-2,5-dimethylbenzyl)-1,2,3,6-tetrahydropyridine
CID 782013
({2-[(4-Fluorobenzyl)oxy]-1-naphthyl}methyl)methylamine hydrochloride
CID 2974259

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine?
The IUPAC name of [2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine (CID 155463726) is [2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine.
What is the SMILES notation for [2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine?
The canonical SMILES for [2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine is Cc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc(-c2ccc(CN)c(F)c2)c1C.
What is the InChIKey of [2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine?
The InChIKey is CFHQRIDZSSNSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2O/c1-20-25(22-10-11-23(19-32)28(31)18-22)6-3-7-26(20)27-8-4-9-29(21(27)2)34-17-5-14-33-15-12-24(30)13-16-33/h3-4,6-11,18,24H,5,12-17,19,32H2,1-2H3.
What are the key properties of [2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine?
[2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine has a molecular weight of 464.60 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methanamine is sourced from PubChem (CID 155463726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).