4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline

C17H15F6N — CID 152709650

IUPAC4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline
SMILESNc1ccc(CCc2ccccc2C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H15F6N/c18-16(19,20)15(17(21,22)23)14-4-2-1-3-12(14)8-5-11-6-9-13(24)10-7-11/h1-4,6-7,9-10,15H,5,8,24H2
InChIKeyZTIHCSSCXVVNEB-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.26
Rot. Bonds4

About 4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline

4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline (PubChem CID 152709650) has the molecular formula C17H15F6N and a molecular weight of 347.30 g/mol. Its IUPAC name is 4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline
PubChem CID152709650
Molecular FormulaC17H15F6N
Molecular Weight347.30 g/mol
Exact Mass347.11
IUPAC Name4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline
SMILESNc1ccc(CCc2ccccc2C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H15F6N/c18-16(19,20)15(17(21,22)23)14-4-2-1-3-12(14)8-5-11-6-9-13(24)10-7-11/h1-4,6-7,9-10,15H,5,8,24H2
InChIKeyZTIHCSSCXVVNEB-UHFFFAOYSA-N
XLogP5.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[bis[2-[(4-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]aniline
CID 70388801
2-[2-(1,1,1-trifluoropropan-2-yl)phenyl]ethanamine
CID 115029972
4-[3-(2-fluorophenyl)propyl]aniline
CID 47003655
4-(2,2,2-trifluoroethyl)aniline
CID 14836858
1-butan-2-yl-2-(2-phenylethyl)benzene
CID 22235126
4-[2-[2-[1-(4-aminophenyl)propan-2-yl]phenyl]propyl]aniline
CID 141439790
4-[2-(trifluoromethoxy)ethyl]aniline
CID 75530474
4-(2-aminoethyl)benzoic acid;aniline
CID 159090875
1-bromo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 86225102
2-[2-(1-fluoro-2-methylpropyl)phenyl]ethanamine
CID 115020375
4-(4-aminophenyl)-1-(2-fluorophenyl)butan-2-one
CID 116605498
4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174561406

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline?
The IUPAC name of 4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline (CID 152709650) is 4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline.
What is the SMILES notation for 4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline?
The canonical SMILES for 4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline is Nc1ccc(CCc2ccccc2C(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline?
The InChIKey is ZTIHCSSCXVVNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N/c18-16(19,20)15(17(21,22)23)14-4-2-1-3-12(14)8-5-11-6-9-13(24)10-7-11/h1-4,6-7,9-10,15H,5,8,24H2.
What are the key properties of 4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline?
4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline has a molecular weight of 347.30 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]ethyl]aniline is sourced from PubChem (CID 152709650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).