2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline

C13H18ClFN2 — CID 112734596

IUPAC2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline
SMILESCc1cc(NCC2CCCNC2)c(Cl)cc1F
InChIInChI=1S/C13H18ClFN2/c1-9-5-13(11(14)6-12(9)15)17-8-10-3-2-4-16-7-10/h5-6,10,16-17H,2-4,7-8H2,1H3
InChIKeyYXXCHTZULCVEIP-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.20
Rot. Bonds3

About 2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline

2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline (PubChem CID 112734596) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline
PubChem CID112734596
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline
SMILESCc1cc(NCC2CCCNC2)c(Cl)cc1F
InChIInChI=1S/C13H18ClFN2/c1-9-5-13(11(14)6-12(9)15)17-8-10-3-2-4-16-7-10/h5-6,10,16-17H,2-4,7-8H2,1H3
InChIKeyYXXCHTZULCVEIP-UHFFFAOYSA-N
XLogP3.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-difluoro-4-methyl-N-(piperidin-3-ylmethyl)aniline
CID 103584964
2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline
CID 115210629
2,6-difluoro-3-methyl-N-(piperidin-3-ylmethyl)aniline
CID 82818461
6-chloro-5-(piperidin-3-ylmethylamino)-1,3-dihydroindol-2-one
CID 80553609
7-methyl-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115209510
4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile
CID 80555575
N-(cyclopentylmethyl)-2,5-difluoro-4-methylaniline
CID 103584848
N-[4-chloro-3-(piperidin-3-ylmethylamino)phenyl]propanamide
CID 80553647
2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline
CID 80553558
2-chloro-6-methyl-N-(piperidin-3-ylmethyl)pyrimidin-4-amine
CID 71638559
2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554250
4-fluoro-N-(piperidin-3-ylmethyl)aniline
CID 79020016

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline?
The IUPAC name of 2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline (CID 112734596) is 2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline?
The canonical SMILES for 2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline is Cc1cc(NCC2CCCNC2)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline?
The InChIKey is YXXCHTZULCVEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-9-5-13(11(14)6-12(9)15)17-8-10-3-2-4-16-7-10/h5-6,10,16-17H,2-4,7-8H2,1H3.
What are the key properties of 2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline?
2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline has a molecular weight of 256.75 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline is sourced from PubChem (CID 112734596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).