4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline

C13H15F5N2 — CID 115053274

IUPAC4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)c1ccc(NCC2CCCN2)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F5N2/c14-12(15)8-3-4-11(10(6-8)13(16,17)18)20-7-9-2-1-5-19-9/h3-4,6,9,12,19-20H,1-2,5,7H2
InChIKeySVHWPSZTTDGWSV-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.81
Rot. Bonds4

About 4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline

4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline (PubChem CID 115053274) has the molecular formula C13H15F5N2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
PubChem CID115053274
Molecular FormulaC13H15F5N2
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)c1ccc(NCC2CCCN2)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F5N2/c14-12(15)8-3-4-11(10(6-8)13(16,17)18)20-7-9-2-1-5-19-9/h3-4,6,9,12,19-20H,1-2,5,7H2
InChIKeySVHWPSZTTDGWSV-UHFFFAOYSA-N
XLogP3.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-fluoroethyl)-N-(piperidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 115053481
4-chloro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 103693086
4-(2-fluoropropan-2-yl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 115053482
N-[4-(difluoromethyl)-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 115053273
N-(cyclohexylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline
CID 53404787
N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline
CID 53404785
4-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)-2-(trifluoromethyl)aniline
CID 79541571
2-chloro-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)aniline
CID 17389755
2-chloro-N-(piperidin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 106633355
5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol
CID 115047766
4-fluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)aniline
CID 106638789
4-(1-fluoroethyl)-N-(piperidin-2-ylmethyl)aniline
CID 115041678

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline (CID 115053274) is 4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline is FC(F)c1ccc(NCC2CCCN2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline?
The InChIKey is SVHWPSZTTDGWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5N2/c14-12(15)8-3-4-11(10(6-8)13(16,17)18)20-7-9-2-1-5-19-9/h3-4,6,9,12,19-20H,1-2,5,7H2.
What are the key properties of 4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline?
4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline has a molecular weight of 294.27 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 115053274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).