4-(4,4,4-trifluorobutylsulfinyl)aniline

C10H12F3NOS — CID 115517948

IUPAC4-(4,4,4-trifluorobutylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCC(F)(F)F)cc1
InChIInChI=1S/C10H12F3NOS/c11-10(12,13)6-1-7-16(15)9-4-2-8(14)3-5-9/h2-5H,1,6-7,14H2
InChIKeyIZYNEHIDMNIODJ-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.72
Rot. Bonds4

About 4-(4,4,4-trifluorobutylsulfinyl)aniline

4-(4,4,4-trifluorobutylsulfinyl)aniline (PubChem CID 115517948) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutylsulfinyl)aniline.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutylsulfinyl)aniline
PubChem CID115517948
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name4-(4,4,4-trifluorobutylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCC(F)(F)F)cc1
InChIInChI=1S/C10H12F3NOS/c11-10(12,13)6-1-7-16(15)9-4-2-8(14)3-5-9/h2-5H,1,6-7,14H2
InChIKeyIZYNEHIDMNIODJ-UHFFFAOYSA-N
XLogP2.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline
CID 54961963
3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 113327587
4-(3-phenylpropylsulfinyl)aniline
CID 61369035
4-(3-methoxy-3-methylbutyl)sulfinylaniline
CID 103020267
2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine
CID 115517945
4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115519846
4-[2-(4-fluorophenyl)sulfinylethyl]aniline
CID 61304596
methyl 6-(4-aminophenyl)sulfinylhexanoate
CID 11601456
3-(4-fluorophenyl)sulfinylpropan-1-amine
CID 58684769
4-(2-pyridin-4-ylethylsulfinyl)aniline
CID 61368681
4-(4,4,4-trifluorobutylsulfanyl)aniline
CID 115514156
4-[(4-iodophenyl)methylsulfinyl]aniline
CID 65478340

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutylsulfinyl)aniline?
The IUPAC name of 4-(4,4,4-trifluorobutylsulfinyl)aniline (CID 115517948) is 4-(4,4,4-trifluorobutylsulfinyl)aniline.
What is the SMILES notation for 4-(4,4,4-trifluorobutylsulfinyl)aniline?
The canonical SMILES for 4-(4,4,4-trifluorobutylsulfinyl)aniline is Nc1ccc(S(=O)CCCC(F)(F)F)cc1.
What is the InChIKey of 4-(4,4,4-trifluorobutylsulfinyl)aniline?
The InChIKey is IZYNEHIDMNIODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c11-10(12,13)6-1-7-16(15)9-4-2-8(14)3-5-9/h2-5H,1,6-7,14H2.
What are the key properties of 4-(4,4,4-trifluorobutylsulfinyl)aniline?
4-(4,4,4-trifluorobutylsulfinyl)aniline has a molecular weight of 251.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutylsulfinyl)aniline is sourced from PubChem (CID 115517948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).