N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline

C11H12F2N4 — CID 102868485

IUPACN-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCC(Nc1cccc(-n2cnnc2)c1)C(F)F
InChIInChI=1S/C11H12F2N4/c1-8(11(12)13)16-9-3-2-4-10(5-9)17-6-14-15-7-17/h2-8,11,16H,1H3
InChIKeyANZJXZZJUINXKD-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.33
Rot. Bonds4

About N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline

N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 102868485) has the molecular formula C11H12F2N4 and a molecular weight of 238.24 g/mol. Its IUPAC name is N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline
PubChem CID102868485
Molecular FormulaC11H12F2N4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC NameN-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCC(Nc1cccc(-n2cnnc2)c1)C(F)F
InChIInChI=1S/C11H12F2N4/c1-8(11(12)13)16-9-3-2-4-10(5-9)17-6-14-15-7-17/h2-8,11,16H,1H3
InChIKeyANZJXZZJUINXKD-UHFFFAOYSA-N
XLogP2.33
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline (CID 102868485) is N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline is CC(Nc1cccc(-n2cnnc2)c1)C(F)F.
What is the InChIKey of N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is ANZJXZZJUINXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4/c1-8(11(12)13)16-9-3-2-4-10(5-9)17-6-14-15-7-17/h2-8,11,16H,1H3.
What are the key properties of N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline?
N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 238.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 102868485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).