2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline

C12H16F2N2 — CID 83953736

IUPAC2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCN1CCCC1CNc1cc(F)ccc1F
InChIInChI=1S/C12H16F2N2/c1-16-6-2-3-10(16)8-15-12-7-9(13)4-5-11(12)14/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyYTTCUCBZIROHMO-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.47
Rot. Bonds3

About 2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline

2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline (PubChem CID 83953736) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
PubChem CID83953736
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCN1CCCC1CNc1cc(F)ccc1F
InChIInChI=1S/C12H16F2N2/c1-16-6-2-3-10(16)8-15-12-7-9(13)4-5-11(12)14/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyYTTCUCBZIROHMO-UHFFFAOYSA-N
XLogP2.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.47
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
2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 63038399
4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62658635
5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 63672584
5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-2-amine
CID 106026754
5-chloro-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950941
2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
CID 106019666
2,5-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83962534
5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 114138547
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950521
N-[(2-chloro-5-fluorophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 114138263
2,6-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62655066

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The IUPAC name of 2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline (CID 83953736) is 2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline.
What is the SMILES notation for 2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The canonical SMILES for 2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline is CN1CCCC1CNc1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The InChIKey is YTTCUCBZIROHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-16-6-2-3-10(16)8-15-12-7-9(13)4-5-11(12)14/h4-5,7,10,15H,2-3,6,8H2,1H3.
What are the key properties of 2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline has a molecular weight of 226.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline is sourced from PubChem (CID 83953736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).