1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine

C18H17ClF3N3 — CID 70576682

IUPAC1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine
SMILESCCC(CC(F)(F)F)(c1ccc(Cl)cc1)n1ncc2c(N)cccc21
InChIInChI=1S/C18H17ClF3N3/c1-2-17(11-18(20,21)22,12-6-8-13(19)9-7-12)25-16-5-3-4-15(23)14(16)10-24-25/h3-10H,2,11,23H2,1H3
InChIKeyKITCTRYKWJDQOW-UHFFFAOYSA-N
MW367.80 g/mol
LogP5.38
Rot. Bonds4

About 1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine

1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine (PubChem CID 70576682) has the molecular formula C18H17ClF3N3 and a molecular weight of 367.80 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine
PubChem CID70576682
Molecular FormulaC18H17ClF3N3
Molecular Weight367.80 g/mol
Exact Mass367.11
IUPAC Name1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine
SMILESCCC(CC(F)(F)F)(c1ccc(Cl)cc1)n1ncc2c(N)cccc21
InChIInChI=1S/C18H17ClF3N3/c1-2-17(11-18(20,21)22,12-6-8-13(19)9-7-12)25-16-5-3-4-15(23)14(16)10-24-25/h3-10H,2,11,23H2,1H3
InChIKeyKITCTRYKWJDQOW-UHFFFAOYSA-N
XLogP5.38
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.80
LogP ≤ 55.38
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 1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine?
The IUPAC name of 1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine (CID 70576682) is 1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine?
The canonical SMILES for 1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine is CCC(CC(F)(F)F)(c1ccc(Cl)cc1)n1ncc2c(N)cccc21.
What is the InChIKey of 1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine?
The InChIKey is KITCTRYKWJDQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3/c1-2-17(11-18(20,21)22,12-6-8-13(19)9-7-12)25-16-5-3-4-15(23)14(16)10-24-25/h3-10H,2,11,23H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine?
1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine has a molecular weight of 367.80 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-amine is sourced from PubChem (CID 70576682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).