2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline

C11H12F5NS — CID 115513442

IUPAC2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline
SMILESFC(F)Sc1ccccc1NCCCC(F)(F)F
InChIInChI=1S/C11H12F5NS/c12-10(13)18-9-5-2-1-4-8(9)17-7-3-6-11(14,15)16/h1-2,4-5,10,17H,3,6-7H2
InChIKeyNYKCAXSKYVZIPA-UHFFFAOYSA-N
MW285.28 g/mol
LogP4.76
Rot. Bonds6

About 2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline

2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 115513442) has the molecular formula C11H12F5NS and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline
PubChem CID115513442
Molecular FormulaC11H12F5NS
Molecular Weight285.28 g/mol
Exact Mass285.06
IUPAC Name2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline
SMILESFC(F)Sc1ccccc1NCCCC(F)(F)F
InChIInChI=1S/C11H12F5NS/c12-10(13)18-9-5-2-1-4-8(9)17-7-3-6-11(14,15)16/h1-2,4-5,10,17H,3,6-7H2
InChIKeyNYKCAXSKYVZIPA-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4,4,4-trifluorobutyl)aniline
CID 115513479
methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate
CID 43377840
3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414336
N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline
CID 115523404
N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline
CID 106722976
N-[2-[2-(difluoromethylsulfanyl)anilino]ethyl]acetamide
CID 107529067
2-(4,4,4-trifluorobutylamino)benzenesulfonamide
CID 113327785
2-propyl-N-(4,4,4-trifluorobutyl)aniline
CID 113326332
2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451258
2-(difluoromethylsulfanyl)-N-(2-pyridin-3-ylethyl)aniline
CID 63264817
6-[[2-(difluoromethylsulfanyl)anilino]methyl]pyridin-3-ol
CID 79776271
N-[(E)-3-chloroprop-2-enyl]-2-(difluoromethylsulfanyl)aniline
CID 107899594

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline (CID 115513442) is 2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline is FC(F)Sc1ccccc1NCCCC(F)(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is NYKCAXSKYVZIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NS/c12-10(13)18-9-5-2-1-4-8(9)17-7-3-6-11(14,15)16/h1-2,4-5,10,17H,3,6-7H2.
What are the key properties of 2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline?
2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 285.28 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 115513442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).