4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline

C18H18F6N2S2 — CID 162610483

IUPAC4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(SCCCCSc2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C18H18F6N2S2/c19-17(20,21)13-9-11(25)3-5-15(13)27-7-1-2-8-28-16-6-4-12(26)10-14(16)18(22,23)24/h3-6,9-10H,1-2,7-8,25-26H2
InChIKeyAQBPORPQMWYKAX-UHFFFAOYSA-N
MW440.48 g/mol
LogP6.55
Rot. Bonds7

About 4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline

4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline (PubChem CID 162610483) has the molecular formula C18H18F6N2S2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline
PubChem CID162610483
Molecular FormulaC18H18F6N2S2
Molecular Weight440.48 g/mol
Exact Mass440.08
IUPAC Name4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(SCCCCSc2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C18H18F6N2S2/c19-17(20,21)13-9-11(25)3-5-15(13)27-7-1-2-8-28-16-6-4-12(26)10-14(16)18(22,23)24/h3-6,9-10H,1-2,7-8,25-26H2
InChIKeyAQBPORPQMWYKAX-UHFFFAOYSA-N
XLogP6.55
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-pentylsulfanylaniline
CID 43303727
4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
2-pentylsulfanyl-5-(trifluoromethyl)aniline
CID 43134930
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
4-(4-methoxyphenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 60926562
3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol
CID 81117978
3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43303385
5-(4-amino-2-chlorophenyl)sulfanylpentan-1-ol
CID 62229037
CID 147886806
CID 147886806
3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43305087
4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 61298177
3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol
CID 43305115

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline (CID 162610483) is 4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline is Nc1ccc(SCCCCSc2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline?
The InChIKey is AQBPORPQMWYKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2S2/c19-17(20,21)13-9-11(25)3-5-15(13)27-7-1-2-8-28-16-6-4-12(26)10-14(16)18(22,23)24/h3-6,9-10H,1-2,7-8,25-26H2.
What are the key properties of 4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline?
4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline has a molecular weight of 440.48 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-2-(trifluoromethyl)phenyl]sulfanylbutylsulfanyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 162610483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).