3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline

C14H13ClF3N3 — CID 19626969

IUPAC3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
SMILESNc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1
InChIInChI=1S/C14H13ClF3N3/c15-10-7-8(19)5-6-12(10)21-11-4-2-1-3-9(11)13(20-21)14(16,17)18/h5-7H,1-4,19H2
InChIKeyRCKKKROLSFGFDM-UHFFFAOYSA-N
MW315.73 g/mol
LogP4.01
Rot. Bonds1

About 3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline

3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline (PubChem CID 19626969) has the molecular formula C14H13ClF3N3 and a molecular weight of 315.73 g/mol. Its IUPAC name is 3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
PubChem CID19626969
Molecular FormulaC14H13ClF3N3
Molecular Weight315.73 g/mol
Exact Mass315.08
IUPAC Name3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
SMILESNc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1
InChIInChI=1S/C14H13ClF3N3/c15-10-7-8(19)5-6-12(10)21-11-4-2-1-3-9(11)13(20-21)14(16,17)18/h5-7H,1-4,19H2
InChIKeyRCKKKROLSFGFDM-UHFFFAOYSA-N
XLogP4.01
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline?
The IUPAC name of 3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline (CID 19626969) is 3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline.
What is the SMILES notation for 3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline?
The canonical SMILES for 3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline is Nc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline?
The InChIKey is RCKKKROLSFGFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3/c15-10-7-8(19)5-6-12(10)21-11-4-2-1-3-9(11)13(20-21)14(16,17)18/h5-7H,1-4,19H2.
What are the key properties of 3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline?
3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline has a molecular weight of 315.73 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline is sourced from PubChem (CID 19626969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).