3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline

C13H18F2N2 — CID 63733952

IUPAC3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline
SMILESCC1(C)CCCN1c1ccc(N)cc1C(F)F
InChIInChI=1S/C13H18F2N2/c1-13(2)6-3-7-17(13)11-5-4-9(16)8-10(11)12(14)15/h4-5,8,12H,3,6-7,16H2,1-2H3
InChIKeyCRHHGWHSDIIANI-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.59
Rot. Bonds2

About 3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline

3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline (PubChem CID 63733952) has the molecular formula C13H18F2N2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline
PubChem CID63733952
Molecular FormulaC13H18F2N2
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline
SMILESCC1(C)CCCN1c1ccc(N)cc1C(F)F
InChIInChI=1S/C13H18F2N2/c1-13(2)6-3-7-17(13)11-5-4-9(16)8-10(11)12(14)15/h4-5,8,12H,3,6-7,16H2,1-2H3
InChIKeyCRHHGWHSDIIANI-UHFFFAOYSA-N
XLogP3.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline (CID 63733952) is 3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline is CC1(C)CCCN1c1ccc(N)cc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline?
The InChIKey is CRHHGWHSDIIANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2/c1-13(2)6-3-7-17(13)11-5-4-9(16)8-10(11)12(14)15/h4-5,8,12H,3,6-7,16H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline?
3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline has a molecular weight of 240.30 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(2,2-dimethylpyrrolidin-1-yl)aniline is sourced from PubChem (CID 63733952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).