1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine

C14H19Cl2FN2 — CID 79993227

IUPAC1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine
SMILESCC1CC(N)CN(C(C)c2cc(F)c(Cl)cc2Cl)C1
InChIInChI=1S/C14H19Cl2FN2/c1-8-3-10(18)7-19(6-8)9(2)11-4-14(17)13(16)5-12(11)15/h4-5,8-10H,3,6-7,18H2,1-2H3
InChIKeyXMCQDBFYWYYNIN-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.86
Rot. Bonds2

About 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine

1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine (PubChem CID 79993227) has the molecular formula C14H19Cl2FN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine
PubChem CID79993227
Molecular FormulaC14H19Cl2FN2
Molecular Weight305.22 g/mol
Exact Mass304.09
IUPAC Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine
SMILESCC1CC(N)CN(C(C)c2cc(F)c(Cl)cc2Cl)C1
InChIInChI=1S/C14H19Cl2FN2/c1-8-3-10(18)7-19(6-8)9(2)11-4-14(17)13(16)5-12(11)15/h4-5,8-10H,3,6-7,18H2,1-2H3
InChIKeyXMCQDBFYWYYNIN-UHFFFAOYSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,3-difluorophenyl)ethyl]-5-methylpiperidin-3-amine
CID 114059326
1-[1-(4-fluorophenyl)ethyl]-5-methylpiperidin-3-amine
CID 79986421
1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-amine
CID 65244974
5-methyl-1-(1-pyridin-3-ylethyl)piperidin-3-amine
CID 79986189
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine
CID 63994308
2-(3-chloro-4-fluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)ethanamine
CID 81145379
1-(2,4-dichloro-5-fluorophenyl)-N-[(4-methylmorpholin-2-yl)methyl]ethanamine
CID 79083307
1-butan-2-yl-2,4-dichloro-5-fluorobenzene
CID 118487381
(1R)-1-(4-chloro-2,5-difluorophenyl)-2-methylpropan-1-amine
CID 130706083
N-(2-cyclohexylethyl)-1-(2,4-dichloro-5-fluorophenyl)ethanamine
CID 63450527
[5-(5-chloro-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117406206
5-methyl-1-(2,2,2-trifluoro-1-phenylethyl)piperidin-3-amine
CID 79992664

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine?
The IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine (CID 79993227) is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine.
What is the SMILES notation for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine?
The canonical SMILES for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine is CC1CC(N)CN(C(C)c2cc(F)c(Cl)cc2Cl)C1.
What is the InChIKey of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine?
The InChIKey is XMCQDBFYWYYNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2FN2/c1-8-3-10(18)7-19(6-8)9(2)11-4-14(17)13(16)5-12(11)15/h4-5,8-10H,3,6-7,18H2,1-2H3.
What are the key properties of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine?
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine has a molecular weight of 305.22 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpiperidin-3-amine is sourced from PubChem (CID 79993227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).