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

C13H18ClFN2 — CID 62658635

IUPAC4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
SMILESCN1CCCCC1CNc1ccc(Cl)cc1F
InChIInChI=1S/C13H18ClFN2/c1-17-7-3-2-4-11(17)9-16-13-6-5-10(14)8-12(13)15/h5-6,8,11,16H,2-4,7,9H2,1H3
InChIKeyZPCYCHBVMWCAAR-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.38
Rot. Bonds3

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

4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline (PubChem CID 62658635) 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-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
PubChem CID62658635
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
SMILESCN1CCCCC1CNc1ccc(Cl)cc1F
InChIInChI=1S/C13H18ClFN2/c1-17-7-3-2-4-11(17)9-16-13-6-5-10(14)8-12(13)15/h5-6,8,11,16H,2-4,7,9H2,1H3
InChIKeyZPCYCHBVMWCAAR-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62654307
3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 55181036
2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 63038399
2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83953736
5-chloro-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950941
4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62658637
2,6-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62655066
5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 63672584
2,4-dibromo-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 63427545
2,4-difluoro-5-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62654717
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 106026701
4-chloro-N-[2-(1-methylpiperidin-2-yl)ethyl]aniline
CID 62413919

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline (CID 62658635) is 4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline is CN1CCCCC1CNc1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline?
The InChIKey is ZPCYCHBVMWCAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-17-7-3-2-4-11(17)9-16-13-6-5-10(14)8-12(13)15/h5-6,8,11,16H,2-4,7,9H2,1H3.
What are the key properties of 4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline?
4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline has a molecular weight of 256.75 g/mol, XLogP of 3.38, 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-2-yl)methyl]aniline is sourced from PubChem (CID 62658635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).