5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline

C12H16ClFN2 — CID 66079508

IUPAC5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline
SMILESCC1CCCN(c2cc(F)c(Cl)cc2N)C1
InChIInChI=1S/C12H16ClFN2/c1-8-3-2-4-16(7-8)12-6-10(14)9(13)5-11(12)15/h5-6,8H,2-4,7,15H2,1H3
InChIKeyUWXPJRFTJYXFCM-UHFFFAOYSA-N
MW242.72 g/mol
LogP3.30
Rot. Bonds1

About 5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline

5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline (PubChem CID 66079508) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline
PubChem CID66079508
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline
SMILESCC1CCCN(c2cc(F)c(Cl)cc2N)C1
InChIInChI=1S/C12H16ClFN2/c1-8-3-2-4-16(7-8)12-6-10(14)9(13)5-11(12)15/h5-6,8H,2-4,7,15H2,1H3
InChIKeyUWXPJRFTJYXFCM-UHFFFAOYSA-N
XLogP3.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-chloro-5-fluorophenyl)piperidine-3-carboxamide
CID 66077177
5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline
CID 114236703
5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline
CID 66078634
5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 66077256
5-chloro-4-fluoro-2-(2-methylmorpholin-4-yl)aniline
CID 66076593
3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline
CID 28664912
5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
CID 113416882
5-chloro-4-fluoro-2-(4-methoxypiperidin-1-yl)aniline
CID 66079538
1-N,1-N-dimethyl-4-(3-methylpiperidin-1-yl)benzene-1,3-diamine
CID 82021402
2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097818
(1R)-1-[3-chloro-4-(3-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935727
[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]methanamine
CID 10586057

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline?
The IUPAC name of 5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline (CID 66079508) is 5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline.
What is the SMILES notation for 5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline?
The canonical SMILES for 5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline is CC1CCCN(c2cc(F)c(Cl)cc2N)C1.
What is the InChIKey of 5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline?
The InChIKey is UWXPJRFTJYXFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2/c1-8-3-2-4-16(7-8)12-6-10(14)9(13)5-11(12)15/h5-6,8H,2-4,7,15H2,1H3.
What are the key properties of 5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline?
5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline has a molecular weight of 242.72 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline is sourced from PubChem (CID 66079508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).