2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline

C13H18ClFN2 — CID 115210629

IUPAC2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline
SMILESCc1cc(Cl)c(NCCC2CCNC2)cc1F
InChIInChI=1S/C13H18ClFN2/c1-9-6-11(14)13(7-12(9)15)17-5-3-10-2-4-16-8-10/h6-7,10,16-17H,2-5,8H2,1H3
InChIKeyZLLAHPQDMOVNOW-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.20
Rot. Bonds4

About 2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline

2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline (PubChem CID 115210629) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline
PubChem CID115210629
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline
SMILESCc1cc(Cl)c(NCCC2CCNC2)cc1F
InChIInChI=1S/C13H18ClFN2/c1-9-6-11(14)13(7-12(9)15)17-5-3-10-2-4-16-8-10/h6-7,10,16-17H,2-5,8H2,1H3
InChIKeyZLLAHPQDMOVNOW-UHFFFAOYSA-N
XLogP3.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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-chloro-4-(2-fluoropropan-2-yl)-N-(2-pyrrolidin-3-ylethyl)aniline
CID 115054202
2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline
CID 112734596
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N-methyl-2-pyrrolidin-3-ylethanamine
CID 117045174
2-fluoro-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline
CID 115054195
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622331
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 66079566
3-fluoro-4-(2-pyrrolidin-3-ylethylamino)benzamide
CID 63623074
3-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63622867
2-chloro-N-(2-piperidin-4-ylethyl)-4-(trifluoromethyl)aniline
CID 115054215
2,5-difluoro-4-methyl-N-(piperidin-3-ylmethyl)aniline
CID 103584964
4-chloro-2-(2-pyrrolidin-3-ylethylamino)benzamide
CID 63623817
5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile
CID 107931573

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline?
The IUPAC name of 2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline (CID 115210629) is 2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline.
What is the SMILES notation for 2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline?
The canonical SMILES for 2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline is Cc1cc(Cl)c(NCCC2CCNC2)cc1F.
What is the InChIKey of 2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline?
The InChIKey is ZLLAHPQDMOVNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-9-6-11(14)13(7-12(9)15)17-5-3-10-2-4-16-8-10/h6-7,10,16-17H,2-5,8H2,1H3.
What are the key properties of 2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline?
2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline has a molecular weight of 256.75 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline is sourced from PubChem (CID 115210629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).