4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline

C12H16F2N2 — CID 63215764

IUPAC4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline
SMILESCC1(C)CCCN1c1c(F)cc(N)cc1F
InChIInChI=1S/C12H16F2N2/c1-12(2)4-3-5-16(12)11-9(13)6-8(15)7-10(11)14/h6-7H,3-5,15H2,1-2H3
InChIKeyBQMWDRDPNYLSDB-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.93
Rot. Bonds1

About 4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline

4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline (PubChem CID 63215764) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline.

Molecular Properties

Compound Name4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline
PubChem CID63215764
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline
SMILESCC1(C)CCCN1c1c(F)cc(N)cc1F
InChIInChI=1S/C12H16F2N2/c1-12(2)4-3-5-16(12)11-9(13)6-8(15)7-10(11)14/h6-7H,3-5,15H2,1-2H3
InChIKeyBQMWDRDPNYLSDB-UHFFFAOYSA-N
XLogP2.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.93
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

1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine
CID 63219563
3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76987311
2-(2,2-dimethylpyrrolidin-1-yl)-6-fluoroaniline
CID 63219611
2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid
CID 63219128
3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline
CID 55217146
3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline
CID 63733952
3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline
CID 175186271
4-(2,2-dimethylpyrrolidin-1-yl)-6-methylpyrimidin-2-amine
CID 80829127
ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate
CID 107195801
1-[2-(2,2-dimethylpyrrolidin-1-yl)-3-fluorophenyl]ethanol
CID 114059172
4-(2,2-dimethylpyrrolidin-1-yl)-6-fluoropyrimidine
CID 115416968
5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline
CID 63216322

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline?
The IUPAC name of 4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline (CID 63215764) is 4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline.
What is the SMILES notation for 4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline?
The canonical SMILES for 4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline is CC1(C)CCCN1c1c(F)cc(N)cc1F.
What is the InChIKey of 4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline?
The InChIKey is BQMWDRDPNYLSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-12(2)4-3-5-16(12)11-9(13)6-8(15)7-10(11)14/h6-7H,3-5,15H2,1-2H3.
What are the key properties of 4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline?
4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline has a molecular weight of 226.27 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline is sourced from PubChem (CID 63215764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).