3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline

C14H19Cl2FN2 — CID 107572964

IUPAC3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
SMILESCC(Nc1cc(Cl)c(F)c(Cl)c1)C1CCN(C)CC1
InChIInChI=1S/C14H19Cl2FN2/c1-9(10-3-5-19(2)6-4-10)18-11-7-12(15)14(17)13(16)8-11/h7-10,18H,3-6H2,1-2H3
InChIKeyVZJITXDZBBFPAF-UHFFFAOYSA-N
MW305.22 g/mol
LogP4.27
Rot. Bonds3

About 3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline

3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline (PubChem CID 107572964) has the molecular formula C14H19Cl2FN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
PubChem CID107572964
Molecular FormulaC14H19Cl2FN2
Molecular Weight305.22 g/mol
Exact Mass304.09
IUPAC Name3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
SMILESCC(Nc1cc(Cl)c(F)c(Cl)c1)C1CCN(C)CC1
InChIInChI=1S/C14H19Cl2FN2/c1-9(10-3-5-19(2)6-4-10)18-11-7-12(15)14(17)13(16)8-11/h7-10,18H,3-6H2,1-2H3
InChIKeyVZJITXDZBBFPAF-UHFFFAOYSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-5-methyl-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 79054955
3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 115929850
N-[1-(1-ethylpiperidin-4-yl)ethyl]-3,5-difluoroaniline
CID 43308012
3-bromo-5-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 82858001
3,4-dichloro-N-(1-cyclopropylethyl)aniline
CID 43110972
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)ethanamine
CID 62539575
3-(difluoromethoxy)-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 43698690
3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 93282608
3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 43308766
4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide
CID 43745782
5-chloro-2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 43307747
6-chloro-5-[1-(1-methylpiperidin-4-yl)ethylamino]-1,3-dihydroindol-2-one
CID 43691672

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline (CID 107572964) is 3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline is CC(Nc1cc(Cl)c(F)c(Cl)c1)C1CCN(C)CC1.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline?
The InChIKey is VZJITXDZBBFPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2FN2/c1-9(10-3-5-19(2)6-4-10)18-11-7-12(15)14(17)13(16)8-11/h7-10,18H,3-6H2,1-2H3.
What are the key properties of 3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline?
3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline has a molecular weight of 305.22 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline is sourced from PubChem (CID 107572964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).