3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline

C12H16F2N2 — CID 68628704

IUPAC3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline
SMILESCc1ccc(N)cc1CN1CCC(F)(F)C1
InChIInChI=1S/C12H16F2N2/c1-9-2-3-11(15)6-10(9)7-16-5-4-12(13,14)8-16/h2-3,6H,4-5,7-8,15H2,1H3
InChIKeyXLXAMMKOKTYWGG-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.42
Rot. Bonds2

About 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline

3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline (PubChem CID 68628704) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline
PubChem CID68628704
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline
SMILESCc1ccc(N)cc1CN1CCC(F)(F)C1
InChIInChI=1S/C12H16F2N2/c1-9-2-3-11(15)6-10(9)7-16-5-4-12(13,14)8-16/h2-3,6H,4-5,7-8,15H2,1H3
InChIKeyXLXAMMKOKTYWGG-UHFFFAOYSA-N
XLogP2.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 169422678
3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline
CID 68626792
4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline
CID 75532069
4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 138556275
3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline
CID 138986657
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine
CID 166093263
methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate
CID 169410384
1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 55165586
3-(2-aminoethyl)-4-methylaniline
CID 83384141
3-ethyl-4-methylaniline;hydrochloride
CID 23499109
1-[(5-amino-2-chlorophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317846

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline?
The IUPAC name of 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline (CID 68628704) is 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline.
What is the SMILES notation for 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline?
The canonical SMILES for 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline is Cc1ccc(N)cc1CN1CCC(F)(F)C1.
What is the InChIKey of 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline?
The InChIKey is XLXAMMKOKTYWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-9-2-3-11(15)6-10(9)7-16-5-4-12(13,14)8-16/h2-3,6H,4-5,7-8,15H2,1H3.
What are the key properties of 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline?
3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline has a molecular weight of 226.27 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline is sourced from PubChem (CID 68628704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).