4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline

C20H23F4N — CID 15938622

IUPAC4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline
SMILESCCCCCCCCc1c(F)c(F)c(-c2ccc(N)cc2)c(F)c1F
InChIInChI=1S/C20H23F4N/c1-2-3-4-5-6-7-8-15-17(21)19(23)16(20(24)18(15)22)13-9-11-14(25)12-10-13/h9-12H,2-8,25H2,1H3
InChIKeyBDVBGIPKWZCKRY-UHFFFAOYSA-N
MW353.40 g/mol
LogP6.40
Rot. Bonds8

About 4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline

4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline (PubChem CID 15938622) has the molecular formula C20H23F4N and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline.

Molecular Properties

Compound Name4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline
PubChem CID15938622
Molecular FormulaC20H23F4N
Molecular Weight353.40 g/mol
Exact Mass353.18
IUPAC Name4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline
SMILESCCCCCCCCc1c(F)c(F)c(-c2ccc(N)cc2)c(F)c1F
InChIInChI=1S/C20H23F4N/c1-2-3-4-5-6-7-8-15-17(21)19(23)16(20(24)18(15)22)13-9-11-14(25)12-10-13/h9-12H,2-8,25H2,1H3
InChIKeyBDVBGIPKWZCKRY-UHFFFAOYSA-N
XLogP6.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.40
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline?
The IUPAC name of 4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline (CID 15938622) is 4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline.
What is the SMILES notation for 4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline?
The canonical SMILES for 4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline is CCCCCCCCc1c(F)c(F)c(-c2ccc(N)cc2)c(F)c1F.
What is the InChIKey of 4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline?
The InChIKey is BDVBGIPKWZCKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N/c1-2-3-4-5-6-7-8-15-17(21)19(23)16(20(24)18(15)22)13-9-11-14(25)12-10-13/h9-12H,2-8,25H2,1H3.
What are the key properties of 4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline?
4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline has a molecular weight of 353.40 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,5,6-tetrafluoro-4-octylphenyl)aniline is sourced from PubChem (CID 15938622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).