4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline

C16H14F6N2 — CID 166839779

IUPAC4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline
SMILESCc1cc(C(c2cccc(N)c2)(C(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C16H14F6N2/c1-9-7-11(5-6-13(9)24)14(15(17,18)19,16(20,21)22)10-3-2-4-12(23)8-10/h2-8H,23-24H2,1H3
InChIKeyZPMKQQROPBGWKK-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.57
Rot. Bonds2

About 4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline

4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline (PubChem CID 166839779) has the molecular formula C16H14F6N2 and a molecular weight of 348.29 g/mol. Its IUPAC name is 4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline
PubChem CID166839779
Molecular FormulaC16H14F6N2
Molecular Weight348.29 g/mol
Exact Mass348.11
IUPAC Name4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline
SMILESCc1cc(C(c2cccc(N)c2)(C(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C16H14F6N2/c1-9-7-11(5-6-13(9)24)14(15(17,18)19,16(20,21)22)10-3-2-4-12(23)8-10/h2-8H,23-24H2,1H3
InChIKeyZPMKQQROPBGWKK-UHFFFAOYSA-N
XLogP4.57
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.57
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 4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline?
The IUPAC name of 4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline (CID 166839779) is 4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline.
What is the SMILES notation for 4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline?
The canonical SMILES for 4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline is Cc1cc(C(c2cccc(N)c2)(C(F)(F)F)C(F)(F)F)ccc1N.
What is the InChIKey of 4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline?
The InChIKey is ZPMKQQROPBGWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N2/c1-9-7-11(5-6-13(9)24)14(15(17,18)19,16(20,21)22)10-3-2-4-12(23)8-10/h2-8H,23-24H2,1H3.
What are the key properties of 4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline?
4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline has a molecular weight of 348.29 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline is sourced from PubChem (CID 166839779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).