[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine

C12H16F2N2 — CID 169489232

IUPAC[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine
SMILESCc1cc(N2CCC(F)(F)C2)ccc1CN
InChIInChI=1S/C12H16F2N2/c1-9-6-11(3-2-10(9)7-15)16-5-4-12(13,14)8-16/h2-3,6H,4-5,7-8,15H2,1H3
InChIKeyUZXJXIBBEARREA-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.30
Rot. Bonds2

About [4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine

[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine (PubChem CID 169489232) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is [4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine.

Molecular Properties

Compound Name[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine
PubChem CID169489232
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine
SMILESCc1cc(N2CCC(F)(F)C2)ccc1CN
InChIInChI=1S/C12H16F2N2/c1-9-6-11(3-2-10(9)7-15)16-5-4-12(13,14)8-16/h2-3,6H,4-5,7-8,15H2,1H3
InChIKeyUZXJXIBBEARREA-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanamine
CID 62135177
3,3-difluoro-1-(4-fluorophenyl)pyrrolidine
CID 117007610
1-(3-chloro-4-fluorophenyl)-3,3-difluoropyrrolidine
CID 117007618
1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone
CID 115034874
[4-(3-ethylpiperidin-1-yl)-2-methylphenyl]methanamine
CID 62135363
[4-(3,3-dimethylmorpholin-4-yl)-2-methylphenyl]methanamine
CID 62135733
2-[4-(3-methoxy-3-methylpiperidin-1-yl)-2-methylphenyl]ethanamine
CID 107395907
3,3-difluoro-1-(2,4,6-trimethylphenyl)pyrrolidine
CID 117007604
4-(3,3-difluoropyrrolidin-1-yl)-N-fluoroaniline
CID 155026115
1-[4-(hydroxymethyl)-3-methylphenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318999
1-[4-(4,4-dimethylpiperidin-1-yl)-2-methylphenyl]butan-2-amine
CID 63794169
2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile
CID 86811052

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine?
The IUPAC name of [4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine (CID 169489232) is [4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine.
What is the SMILES notation for [4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine?
The canonical SMILES for [4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine is Cc1cc(N2CCC(F)(F)C2)ccc1CN.
What is the InChIKey of [4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine?
The InChIKey is UZXJXIBBEARREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-9-6-11(3-2-10(9)7-15)16-5-4-12(13,14)8-16/h2-3,6H,4-5,7-8,15H2,1H3.
What are the key properties of [4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine?
[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine has a molecular weight of 226.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine is sourced from PubChem (CID 169489232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).