4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline

C20H16F3NS — CID 71378324

IUPAC4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C20H16F3NS/c21-20(22,23)17-6-4-15(5-7-17)16-3-1-2-14(12-16)13-25-19-10-8-18(24)9-11-19/h1-12H,13,24H2
InChIKeyCJRXMGOSOSTUNM-UHFFFAOYSA-N
MW359.42 g/mol
LogP6.25
Rot. Bonds4

About 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline

4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline (PubChem CID 71378324) has the molecular formula C20H16F3NS and a molecular weight of 359.42 g/mol. Its IUPAC name is 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline
PubChem CID71378324
Molecular FormulaC20H16F3NS
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C20H16F3NS/c21-20(22,23)17-6-4-15(5-7-17)16-3-1-2-14(12-16)13-25-19-10-8-18(24)9-11-19/h1-12H,13,24H2
InChIKeyCJRXMGOSOSTUNM-UHFFFAOYSA-N
XLogP6.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.42
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline?
The IUPAC name of 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline (CID 71378324) is 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline?
The canonical SMILES for 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline is Nc1ccc(SCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline?
The InChIKey is CJRXMGOSOSTUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NS/c21-20(22,23)17-6-4-15(5-7-17)16-3-1-2-14(12-16)13-25-19-10-8-18(24)9-11-19/h1-12H,13,24H2.
What are the key properties of 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline?
4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline has a molecular weight of 359.42 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 71378324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).