N-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline

C9H6ClF3N4 — CID 175876242

IUPACN-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline
SMILESFC(F)(F)c1cnn(-c2ccc(NCl)cc2)n1
InChIInChI=1S/C9H6ClF3N4/c10-15-6-1-3-7(4-2-6)17-14-5-8(16-17)9(11,12)13/h1-5,15H
InChIKeyPHDOKHQQFALJOS-UHFFFAOYSA-N
MW262.62 g/mol
LogP2.85
Rot. Bonds2

About N-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline

N-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline (PubChem CID 175876242) has the molecular formula C9H6ClF3N4 and a molecular weight of 262.62 g/mol. Its IUPAC name is N-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline.

Molecular Properties

Compound NameN-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline
PubChem CID175876242
Molecular FormulaC9H6ClF3N4
Molecular Weight262.62 g/mol
Exact Mass262.02
IUPAC NameN-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline
SMILESFC(F)(F)c1cnn(-c2ccc(NCl)cc2)n1
InChIInChI=1S/C9H6ClF3N4/c10-15-6-1-3-7(4-2-6)17-14-5-8(16-17)9(11,12)13/h1-5,15H
InChIKeyPHDOKHQQFALJOS-UHFFFAOYSA-N
XLogP2.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.62
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline?
The IUPAC name of N-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline (CID 175876242) is N-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline.
What is the SMILES notation for N-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline?
The canonical SMILES for N-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline is FC(F)(F)c1cnn(-c2ccc(NCl)cc2)n1.
What is the InChIKey of N-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline?
The InChIKey is PHDOKHQQFALJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N4/c10-15-6-1-3-7(4-2-6)17-14-5-8(16-17)9(11,12)13/h1-5,15H.
What are the key properties of N-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline?
N-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline has a molecular weight of 262.62 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-4-[4-(trifluoromethyl)triazol-2-yl]aniline is sourced from PubChem (CID 175876242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).