2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline

C43H76F5N — CID 175415242

IUPAC2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline
SMILESCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C43H76F5N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(43-41(47)39(45)38(44)40(46)42(43)48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3
InChIKeyHQNUNNXNCHQBKE-UHFFFAOYSA-N
MW702.08 g/mol
LogP16.10
Rot. Bonds36

About 2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline

2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline (PubChem CID 175415242) has the molecular formula C43H76F5N and a molecular weight of 702.08 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline
PubChem CID175415242
Molecular FormulaC43H76F5N
Molecular Weight702.08 g/mol
Exact Mass701.59
IUPAC Name2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline
SMILESCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C43H76F5N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(43-41(47)39(45)38(44)40(46)42(43)48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3
InChIKeyHQNUNNXNCHQBKE-UHFFFAOYSA-N
XLogP16.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.08
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrafluoro-N-hexyl-6-(2,3,4,5,6-pentafluorophenyl)-N-propylaniline
CID 141039655
2-(N-butyl-2,3,4,5,6-pentafluoroanilino)ethanol
CID 61447886
N-ethyl-2,3,4,5-tetrafluoro-N-nonyl-6-(2,3,4,5,6-pentafluorophenyl)aniline
CID 141039561
4-(dibutylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 139814154
2-(2,3,4,5,6-pentafluoro-N-propylanilino)ethanol
CID 61425430
2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline
CID 22637585
2,3,4,5,6-pentafluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
CID 22637765
4-fluoro-N,N-dioctylaniline
CID 91747748
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorobenzoyl)-N-tetradecylbenzamide
CID 91731924
2,3,4,5,6-pentafluoro-N-hexyl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide
CID 91732053
N-methyl-N-nonadecylhydroxylamine
CID 87390757

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline (CID 175415242) is 2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline is CCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline?
The InChIKey is HQNUNNXNCHQBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76F5N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(43-41(47)39(45)38(44)40(46)42(43)48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline?
2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline has a molecular weight of 702.08 g/mol, XLogP of 16.10, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-nonadecyl-N-octadecylaniline is sourced from PubChem (CID 175415242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).