2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline

C14H11F4NOS — CID 79129345

IUPAC2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C14H11F4NOS/c15-12-7-11(5-6-13(12)19)21-8-9-1-3-10(4-2-9)20-14(16,17)18/h1-7H,8,19H2
InChIKeyZXYIIYOXGMINCB-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.60
Rot. Bonds4

About 2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline

2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline (PubChem CID 79129345) has the molecular formula C14H11F4NOS and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
PubChem CID79129345
Molecular FormulaC14H11F4NOS
Molecular Weight317.31 g/mol
Exact Mass317.05
IUPAC Name2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C14H11F4NOS/c15-12-7-11(5-6-13(12)19)21-8-9-1-3-10(4-2-9)20-14(16,17)18/h1-7H,8,19H2
InChIKeyZXYIIYOXGMINCB-UHFFFAOYSA-N
XLogP4.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79128627
4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline
CID 82918266
2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79141898
2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
CID 102881469
4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
CID 104798047
4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
CID 79141816
1-(2-amino-5-fluorophenyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 66660404
2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79140937
2-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline
CID 79140828
2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline
CID 172676543
2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79141658
S-[4-(trifluoromethoxy)phenyl]thiohydroxylamine
CID 87768766

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
The IUPAC name of 2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline (CID 79129345) is 2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
The canonical SMILES for 2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline is Nc1ccc(SCc2ccc(OC(F)(F)F)cc2)cc1F.
What is the InChIKey of 2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
The InChIKey is ZXYIIYOXGMINCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NOS/c15-12-7-11(5-6-13(12)19)21-8-9-1-3-10(4-2-9)20-14(16,17)18/h1-7H,8,19H2.
What are the key properties of 2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline has a molecular weight of 317.31 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 79129345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).