N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline

C17H18F3NOS — CID 22358264

IUPACN-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline
SMILESCC(C)(C)Nc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H18F3NOS/c1-16(2,3)21-13-7-9-14(10-8-13)23(22)15-6-4-5-12(11-15)17(18,19)20/h4-11,21H,1-3H3
InChIKeyDDDSMTFIUPGFKS-UHFFFAOYSA-N
MW341.40 g/mol
LogP5.08
Rot. Bonds3

About N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline

N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline (PubChem CID 22358264) has the molecular formula C17H18F3NOS and a molecular weight of 341.40 g/mol. Its IUPAC name is N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline.

Molecular Properties

Compound NameN-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline
PubChem CID22358264
Molecular FormulaC17H18F3NOS
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC NameN-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline
SMILESCC(C)(C)Nc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H18F3NOS/c1-16(2,3)21-13-7-9-14(10-8-13)23(22)15-6-4-5-12(11-15)17(18,19)20/h4-11,21H,1-3H3
InChIKeyDDDSMTFIUPGFKS-UHFFFAOYSA-N
XLogP5.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)sulfinyl-3-(trifluoromethyl)benzene
CID 14816295
1-methyl-3-[4-(trifluoromethyl)phenyl]sulfinylbenzene
CID 134935462
2-methyl-N-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]propan-2-amine
CID 115478052
CID 53444038
CID 53444038
1-[3-(tert-butylamino)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 146622176
4-methylsulfinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 51191508
N-methyl-1-[3-(trifluoromethyl)phenyl]sulfinylpentan-2-amine
CID 115478128
6-[3-(trifluoromethyl)phenyl]sulfinylhexan-3-amine
CID 106808069
ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate
CID 25029593
6-(tert-butylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109373720
N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-(trifluoromethyl)aniline
CID 15496127
N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide
CID 40822490

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline?
The IUPAC name of N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline (CID 22358264) is N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline.
What is the SMILES notation for N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline?
The canonical SMILES for N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline is CC(C)(C)Nc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline?
The InChIKey is DDDSMTFIUPGFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NOS/c1-16(2,3)21-13-7-9-14(10-8-13)23(22)15-6-4-5-12(11-15)17(18,19)20/h4-11,21H,1-3H3.
What are the key properties of N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline?
N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline has a molecular weight of 341.40 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfinylaniline is sourced from PubChem (CID 22358264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).