3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine

C22H18F4N4 — CID 91060802

IUPAC3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine
SMILESCC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cccc(N)c1N)C(F)(F)F
InChIInChI=1S/C22H18F4N4/c1-21(22(24,25)26,17-3-2-4-18(27)20(17)28)14-5-10-19-13(11-14)12-29-30(19)16-8-6-15(23)7-9-16/h2-12H,27-28H2,1H3
InChIKeyKZWXAZAQLDLANS-UHFFFAOYSA-N
MW414.41 g/mol
LogP5.20
Rot. Bonds3

About 3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine

3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine (PubChem CID 91060802) has the molecular formula C22H18F4N4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine
PubChem CID91060802
Molecular FormulaC22H18F4N4
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine
SMILESCC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cccc(N)c1N)C(F)(F)F
InChIInChI=1S/C22H18F4N4/c1-21(22(24,25)26,17-3-2-4-18(27)20(17)28)14-5-10-19-13(11-14)12-29-30(19)16-8-6-15(23)7-9-16/h2-12H,27-28H2,1H3
InChIKeyKZWXAZAQLDLANS-UHFFFAOYSA-N
XLogP5.20
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine?
The IUPAC name of 3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine (CID 91060802) is 3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine.
What is the SMILES notation for 3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine?
The canonical SMILES for 3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine is CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cccc(N)c1N)C(F)(F)F.
What is the InChIKey of 3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine?
The InChIKey is KZWXAZAQLDLANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4/c1-21(22(24,25)26,17-3-2-4-18(27)20(17)28)14-5-10-19-13(11-14)12-29-30(19)16-8-6-15(23)7-9-16/h2-12H,27-28H2,1H3.
What are the key properties of 3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine?
3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine has a molecular weight of 414.41 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine is sourced from PubChem (CID 91060802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).