N-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline

C11H12F2N4 — CID 175776822

IUPACN-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
SMILESCn1cnnc1CC(F)(F)Nc1ccccc1
InChIInChI=1S/C11H12F2N4/c1-17-8-14-16-10(17)7-11(12,13)15-9-5-3-2-4-6-9/h2-6,8,15H,7H2,1H3
InChIKeyNZVSFHNVKKDRCF-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.06
Rot. Bonds4

About N-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline

N-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline (PubChem CID 175776822) has the molecular formula C11H12F2N4 and a molecular weight of 238.24 g/mol. Its IUPAC name is N-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline.

Molecular Properties

Compound NameN-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
PubChem CID175776822
Molecular FormulaC11H12F2N4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC NameN-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
SMILESCn1cnnc1CC(F)(F)Nc1ccccc1
InChIInChI=1S/C11H12F2N4/c1-17-8-14-16-10(17)7-11(12,13)15-9-5-3-2-4-6-9/h2-6,8,15H,7H2,1H3
InChIKeyNZVSFHNVKKDRCF-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline?
The IUPAC name of N-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline (CID 175776822) is N-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline.
What is the SMILES notation for N-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline?
The canonical SMILES for N-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline is Cn1cnnc1CC(F)(F)Nc1ccccc1.
What is the InChIKey of N-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline?
The InChIKey is NZVSFHNVKKDRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4/c1-17-8-14-16-10(17)7-11(12,13)15-9-5-3-2-4-6-9/h2-6,8,15H,7H2,1H3.
What are the key properties of N-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline?
N-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline has a molecular weight of 238.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-difluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline is sourced from PubChem (CID 175776822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).