4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline

C14H20F2N2O — CID 139036252

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline
SMILESCC(C)COc1cc(N)ccc1N1CCC(F)(F)C1
InChIInChI=1S/C14H20F2N2O/c1-10(2)8-19-13-7-11(17)3-4-12(13)18-6-5-14(15,16)9-18/h3-4,7,10H,5-6,8-9,17H2,1-2H3
InChIKeySXMFNWGJDDCZGF-UHFFFAOYSA-N
MW270.32 g/mol
LogP3.15
Rot. Bonds4

About 4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline

4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline (PubChem CID 139036252) has the molecular formula C14H20F2N2O and a molecular weight of 270.32 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline
PubChem CID139036252
Molecular FormulaC14H20F2N2O
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline
SMILESCC(C)COc1cc(N)ccc1N1CCC(F)(F)C1
InChIInChI=1S/C14H20F2N2O/c1-10(2)8-19-13-7-11(17)3-4-12(13)18-6-5-14(15,16)9-18/h3-4,7,10H,5-6,8-9,17H2,1-2H3
InChIKeySXMFNWGJDDCZGF-UHFFFAOYSA-N
XLogP3.15
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline (CID 139036252) is 4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline is CC(C)COc1cc(N)ccc1N1CCC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline?
The InChIKey is SXMFNWGJDDCZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O/c1-10(2)8-19-13-7-11(17)3-4-12(13)18-6-5-14(15,16)9-18/h3-4,7,10H,5-6,8-9,17H2,1-2H3.
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline?
4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline has a molecular weight of 270.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline is sourced from PubChem (CID 139036252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).