4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline

C13H15F5N2 — CID 138556275

IUPAC4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(CN2CCC(F)(F)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F5N2/c14-12(15)3-5-20(6-4-12)8-9-1-2-10(19)7-11(9)13(16,17)18/h1-2,7H,3-6,8,19H2
InChIKeyDTARVGGADZMTGO-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.52
Rot. Bonds2

About 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline

4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 138556275) has the molecular formula C13H15F5N2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID138556275
Molecular FormulaC13H15F5N2
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(CN2CCC(F)(F)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F5N2/c14-12(15)3-5-20(6-4-12)8-9-1-2-10(19)7-11(9)13(16,17)18/h1-2,7H,3-6,8,19H2
InChIKeyDTARVGGADZMTGO-UHFFFAOYSA-N
XLogP3.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.52
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 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline (CID 138556275) is 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline is Nc1ccc(CN2CCC(F)(F)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is DTARVGGADZMTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5N2/c14-12(15)3-5-20(6-4-12)8-9-1-2-10(19)7-11(9)13(16,17)18/h1-2,7H,3-6,8,19H2.
What are the key properties of 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline?
4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 294.27 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 138556275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).