N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline

C16H18F5N3S — CID 122360924

IUPACN,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C16H18F5N3S/c1-3-24(4-2)15-9-5-13(6-10-15)22-23-14-7-11-16(12-8-14)25(17,18,19,20)21/h5-12H,3-4H2,1-2H3/b23-22+
InChIKeyHVKGOVZKPPKNET-GHVJWSGMSA-N
MW379.40 g/mol
LogP7.61
Rot. Bonds6

About N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline

N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline (PubChem CID 122360924) has the molecular formula C16H18F5N3S and a molecular weight of 379.40 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline
PubChem CID122360924
Molecular FormulaC16H18F5N3S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC NameN,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C16H18F5N3S/c1-3-24(4-2)15-9-5-13(6-10-15)22-23-14-7-11-16(12-8-14)25(17,18,19,20)21/h5-12H,3-4H2,1-2H3/b23-22+
InChIKeyHVKGOVZKPPKNET-GHVJWSGMSA-N
XLogP7.61
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.40
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[[4-(methylideneamino)phenyl]diazenyl]aniline
CID 140607759
N,N-diethyl-4-[[4-(pyridin-4-yldiazenyl)phenyl]diazenyl]aniline
CID 153313292
N,N-diethyl-4-[(4-methoxyphenyl)diazenyl]aniline
CID 10589059
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline
CID 86120497
(N-ethyl-4-phenyldiazenylanilino)methanol
CID 59882366
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile
CID 22956806
N,N-diethyl-4-fluoroaniline
CID 592416
2-[[4-(diethylamino)phenyl]diazenyl]benzene-1,3,5-tricarbonitrile
CID 71443433
5-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136609205

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline?
The IUPAC name of N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline (CID 122360924) is N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline?
The canonical SMILES for N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline is CCN(CC)c1ccc(/N=N/c2ccc(S(F)(F)(F)(F)F)cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline?
The InChIKey is HVKGOVZKPPKNET-GHVJWSGMSA-N. The full InChI is InChI=1S/C16H18F5N3S/c1-3-24(4-2)15-9-5-13(6-10-15)22-23-14-7-11-16(12-8-14)25(17,18,19,20)21/h5-12H,3-4H2,1-2H3/b23-22+.
What are the key properties of N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline?
N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline has a molecular weight of 379.40 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline is sourced from PubChem (CID 122360924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).