1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine

C17H26ClFN2 — CID 102619055

IUPAC1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine
SMILESCNC(Cc1cc(F)ccc1Cl)C(C)(C)N1CCCCC1
InChIInChI=1S/C17H26ClFN2/c1-17(2,21-9-5-4-6-10-21)16(20-3)12-13-11-14(19)7-8-15(13)18/h7-8,11,16,20H,4-6,9-10,12H2,1-3H3
InChIKeySCMCHBXRRZLTJW-UHFFFAOYSA-N
MW312.86 g/mol
LogP3.87
Rot. Bonds5

About 1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine

1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine (PubChem CID 102619055) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine
PubChem CID102619055
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC Name1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine
SMILESCNC(Cc1cc(F)ccc1Cl)C(C)(C)N1CCCCC1
InChIInChI=1S/C17H26ClFN2/c1-17(2,21-9-5-4-6-10-21)16(20-3)12-13-11-14(19)7-8-15(13)18/h7-8,11,16,20H,4-6,9-10,12H2,1-3H3
InChIKeySCMCHBXRRZLTJW-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-5-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-ol
CID 102618078
[1-(2,5-dichlorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-yl]hydrazine
CID 105239714
2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 105395162
3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine
CID 79051510
[1-(5-fluoro-2-methylphenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 105377853
1-(2-chloro-5-fluorophenyl)-3-N,3-N-diethyl-2-N,3-dimethylbutane-2,3-diamine
CID 102619049
[1-(4-fluoro-2-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-yl]hydrazine
CID 105239692
[2-(azepan-1-yl)-1-(2-chloro-5-fluorophenyl)-2-methylpropyl]hydrazine
CID 105397880
1-(2,5-dichlorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-ol
CID 79056291
3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine
CID 79051217
3-(azepan-1-yl)-1-(5-bromothiophen-2-yl)-N,3-dimethylbutan-2-amine
CID 79052539
1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79055889

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine (CID 102619055) is 1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine is CNC(Cc1cc(F)ccc1Cl)C(C)(C)N1CCCCC1.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine?
The InChIKey is SCMCHBXRRZLTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-17(2,21-9-5-4-6-10-21)16(20-3)12-13-11-14(19)7-8-15(13)18/h7-8,11,16,20H,4-6,9-10,12H2,1-3H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine?
1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine has a molecular weight of 312.86 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine is sourced from PubChem (CID 102619055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).