2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane

C16H17F4N3OS — CID 66777154

IUPAC2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane
SMILESCc1cc(F)c(NC(=O)c2ccccc2N)cc1SCC(F)(F)F.N
InChIInChI=1S/C16H14F4N2OS.H3N/c1-9-6-11(17)13(7-14(9)24-8-16(18,19)20)22-15(23)10-4-2-3-5-12(10)21;/h2-7H,8,21H2,1H3,(H,22,23);1H3
InChIKeyNZWGBMPOMAIJCV-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.79
Rot. Bonds4

About 2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane

2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane (PubChem CID 66777154) has the molecular formula C16H17F4N3OS and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane.

Molecular Properties

Compound Name2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane
PubChem CID66777154
Molecular FormulaC16H17F4N3OS
Molecular Weight375.39 g/mol
Exact Mass375.10
IUPAC Name2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane
SMILESCc1cc(F)c(NC(=O)c2ccccc2N)cc1SCC(F)(F)F.N
InChIInChI=1S/C16H14F4N2OS.H3N/c1-9-6-11(17)13(7-14(9)24-8-16(18,19)20)22-15(23)10-4-2-3-5-12(10)21;/h2-7H,8,21H2,1H3,(H,22,23);1H3
InChIKeyNZWGBMPOMAIJCV-UHFFFAOYSA-N
XLogP4.79
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane?
The IUPAC name of 2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane (CID 66777154) is 2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane.
What is the SMILES notation for 2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane?
The canonical SMILES for 2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane is Cc1cc(F)c(NC(=O)c2ccccc2N)cc1SCC(F)(F)F.N.
What is the InChIKey of 2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane?
The InChIKey is NZWGBMPOMAIJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N2OS.H3N/c1-9-6-11(17)13(7-14(9)24-8-16(18,19)20)22-15(23)10-4-2-3-5-12(10)21;/h2-7H,8,21H2,1H3,(H,22,23);1H3.
What are the key properties of 2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane?
2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane has a molecular weight of 375.39 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane is sourced from PubChem (CID 66777154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).