N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline

C23H28F5N — CID 141039661

IUPACN-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline
SMILESCCCCCCCCCN(c1ccccc1-c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H28F5N/c1-2-3-4-5-6-7-13-18-29(23(27,28)22(24,25)26)21-17-12-11-16-20(21)19-14-9-8-10-15-19/h8-12,14-17H,2-7,13,18H2,1H3
InChIKeySGQWLQDOKXUVNL-UHFFFAOYSA-N
MW413.47 g/mol
LogP8.07
Rot. Bonds11

About N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline

N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline (PubChem CID 141039661) has the molecular formula C23H28F5N and a molecular weight of 413.47 g/mol. Its IUPAC name is N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline.

Molecular Properties

Compound NameN-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline
PubChem CID141039661
Molecular FormulaC23H28F5N
Molecular Weight413.47 g/mol
Exact Mass413.21
IUPAC NameN-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline
SMILESCCCCCCCCCN(c1ccccc1-c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H28F5N/c1-2-3-4-5-6-7-13-18-29(23(27,28)22(24,25)26)21-17-12-11-16-20(21)19-14-9-8-10-15-19/h8-12,14-17H,2-7,13,18H2,1H3
InChIKeySGQWLQDOKXUVNL-UHFFFAOYSA-N
XLogP8.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 126582498
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2,3-difluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-nonylaniline
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CID 110180034
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
1-octadecoxy-2-phenylbenzene
CID 70983974
N-heptyl-N-pentylaniline
CID 154378615
2-N-butyl-1-N,2-N-dimethyl-1-N-propylbenzene-1,2-diamine
CID 142020233
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CID 22637953
2-(dioctadecylamino)phenol
CID 67178725

Frequently Asked Questions

What is the IUPAC name of N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline?
The IUPAC name of N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline (CID 141039661) is N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline.
What is the SMILES notation for N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline?
The canonical SMILES for N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline is CCCCCCCCCN(c1ccccc1-c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline?
The InChIKey is SGQWLQDOKXUVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F5N/c1-2-3-4-5-6-7-13-18-29(23(27,28)22(24,25)26)21-17-12-11-16-20(21)19-14-9-8-10-15-19/h8-12,14-17H,2-7,13,18H2,1H3.
What are the key properties of N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline?
N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline has a molecular weight of 413.47 g/mol, XLogP of 8.07, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)-2-phenylaniline is sourced from PubChem (CID 141039661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).