5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline

C17H16F6N2 — CID 632384

IUPAC5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline
SMILESCc1ccc(C(c2ccc(C)c(N)c2)(C(F)(F)F)C(F)(F)F)cc1N
InChIInChI=1S/C17H16F6N2/c1-9-3-5-11(7-13(9)24)15(16(18,19)20,17(21,22)23)12-6-4-10(2)14(25)8-12/h3-8H,24-25H2,1-2H3
InChIKeyHJSYPLCSZPEDCQ-UHFFFAOYSA-N
MW362.32 g/mol
LogP4.88
Rot. Bonds2

About 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline

5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline (PubChem CID 632384) has the molecular formula C17H16F6N2 and a molecular weight of 362.32 g/mol. Its IUPAC name is 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline.

Molecular Properties

Compound Name5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline
PubChem CID632384
Molecular FormulaC17H16F6N2
Molecular Weight362.32 g/mol
Exact Mass362.12
IUPAC Name5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline
SMILESCc1ccc(C(c2ccc(C)c(N)c2)(C(F)(F)F)C(F)(F)F)cc1N
InChIInChI=1S/C17H16F6N2/c1-9-3-5-11(7-13(9)24)15(16(18,19)20,17(21,22)23)12-6-4-10(2)14(25)8-12/h3-8H,24-25H2,1-2H3
InChIKeyHJSYPLCSZPEDCQ-UHFFFAOYSA-N
XLogP4.88
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline?
The IUPAC name of 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline (CID 632384) is 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline.
What is the SMILES notation for 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline?
The canonical SMILES for 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline is Cc1ccc(C(c2ccc(C)c(N)c2)(C(F)(F)F)C(F)(F)F)cc1N.
What is the InChIKey of 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline?
The InChIKey is HJSYPLCSZPEDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N2/c1-9-3-5-11(7-13(9)24)15(16(18,19)20,17(21,22)23)12-6-4-10(2)14(25)8-12/h3-8H,24-25H2,1-2H3.
What are the key properties of 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline?
5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline has a molecular weight of 362.32 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline is sourced from PubChem (CID 632384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).