1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol

C15H10F7NS — CID 155455528

IUPAC1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol
SMILESCc1c(F)c(F)c(-c2c(F)c(N)c(C(C)S)c(F)c2F)c(F)c1F
InChIInChI=1S/C15H10F7NS/c1-3-8(16)11(19)6(12(20)9(3)17)7-13(21)10(18)5(4(2)24)15(23)14(7)22/h4,24H,23H2,1-2H3
InChIKeyYVTOGFWQCOVDSV-UHFFFAOYSA-N
MW369.31 g/mol
LogP5.21
Rot. Bonds2

About 1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol

1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol (PubChem CID 155455528) has the molecular formula C15H10F7NS and a molecular weight of 369.31 g/mol. Its IUPAC name is 1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol.

Molecular Properties

Compound Name1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol
PubChem CID155455528
Molecular FormulaC15H10F7NS
Molecular Weight369.31 g/mol
Exact Mass369.04
IUPAC Name1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol
SMILESCc1c(F)c(F)c(-c2c(F)c(N)c(C(C)S)c(F)c2F)c(F)c1F
InChIInChI=1S/C15H10F7NS/c1-3-8(16)11(19)6(12(20)9(3)17)7-13(21)10(18)5(4(2)24)15(23)14(7)22/h4,24H,23H2,1-2H3
InChIKeyYVTOGFWQCOVDSV-UHFFFAOYSA-N
XLogP5.21
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.31
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol?
The IUPAC name of 1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol (CID 155455528) is 1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol.
What is the SMILES notation for 1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol?
The canonical SMILES for 1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol is Cc1c(F)c(F)c(-c2c(F)c(N)c(C(C)S)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol?
The InChIKey is YVTOGFWQCOVDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F7NS/c1-3-8(16)11(19)6(12(20)9(3)17)7-13(21)10(18)5(4(2)24)15(23)14(7)22/h4,24H,23H2,1-2H3.
What are the key properties of 1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol?
1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol has a molecular weight of 369.31 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3,5,6-trifluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]ethanethiol is sourced from PubChem (CID 155455528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).