1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane

C20H31FN2 — CID 110826346

IUPAC1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane
SMILESFc1ccc(CN2CCC(CCN3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H31FN2/c21-20-7-5-19(6-8-20)17-23-15-10-18(11-16-23)9-14-22-12-3-1-2-4-13-22/h5-8,18H,1-4,9-17H2
InChIKeyXVLHRQTZYQSPQA-UHFFFAOYSA-N
MW318.48 g/mol
LogP4.30
Rot. Bonds5

About 1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane

1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane (PubChem CID 110826346) has the molecular formula C20H31FN2 and a molecular weight of 318.48 g/mol. Its IUPAC name is 1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane.

Molecular Properties

Compound Name1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane
PubChem CID110826346
Molecular FormulaC20H31FN2
Molecular Weight318.48 g/mol
Exact Mass318.25
IUPAC Name1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane
SMILESFc1ccc(CN2CCC(CCN3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H31FN2/c21-20-7-5-19(6-8-20)17-23-15-10-18(11-16-23)9-14-22-12-3-1-2-4-13-22/h5-8,18H,1-4,9-17H2
InChIKeyXVLHRQTZYQSPQA-UHFFFAOYSA-N
XLogP4.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
4-cyclohexyl-1-[(4-fluorophenyl)methyl]piperidine
CID 174420466
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 62593449
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidine
CID 11016872
1-(2-cyclohexylethyl)-4-(4-fluorophenoxy)piperidine
CID 174665920
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
1-[(4-fluorophenyl)methyl]-4-piperidin-4-ylpiperidine;dihydrochloride
CID 167312057
1-[(4-fluorophenyl)methyl]-4-(2-phenylperoxyethyl)piperidine
CID 90197963
1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]piperidin-4-ol
CID 71034592
(4-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724346
1-[(4-fluorophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53422149

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane?
The IUPAC name of 1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane (CID 110826346) is 1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane.
What is the SMILES notation for 1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane?
The canonical SMILES for 1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane is Fc1ccc(CN2CCC(CCN3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane?
The InChIKey is XVLHRQTZYQSPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2/c21-20-7-5-19(6-8-20)17-23-15-10-18(11-16-23)9-14-22-12-3-1-2-4-13-22/h5-8,18H,1-4,9-17H2.
What are the key properties of 1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane?
1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane has a molecular weight of 318.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane is sourced from PubChem (CID 110826346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).