4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline

C13H18ClFN2 — CID 62658637

IUPAC4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
SMILESCN1CCC(CNc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C13H18ClFN2/c1-17-6-4-10(5-7-17)9-16-13-3-2-11(14)8-12(13)15/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyRAFSCTFVKSFGKP-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.23
Rot. Bonds3

About 4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline

4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline (PubChem CID 62658637) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
PubChem CID62658637
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
SMILESCN1CCC(CNc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C13H18ClFN2/c1-17-6-4-10(5-7-17)9-16-13-3-2-11(14)8-12(13)15/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyRAFSCTFVKSFGKP-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline (CID 62658637) is 4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline is CN1CCC(CNc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline?
The InChIKey is RAFSCTFVKSFGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-17-6-4-10(5-7-17)9-16-13-3-2-11(14)8-12(13)15/h2-3,8,10,16H,4-7,9H2,1H3.
What are the key properties of 4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline?
4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline has a molecular weight of 256.75 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline is sourced from PubChem (CID 62658637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).