N-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline

C12H16F3NO3S — CID 60964507

IUPACN-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline
SMILESCOCCCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3S/c1-19-9-3-2-8-16-10-4-6-11(7-5-10)20(17,18)12(13,14)15/h4-7,16H,2-3,8-9H2,1H3
InChIKeyDSYHIGUBTUSRFV-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.82
Rot. Bonds7

About N-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline

N-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline (PubChem CID 60964507) has the molecular formula C12H16F3NO3S and a molecular weight of 311.32 g/mol. Its IUPAC name is N-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline
PubChem CID60964507
Molecular FormulaC12H16F3NO3S
Molecular Weight311.32 g/mol
Exact Mass311.08
IUPAC NameN-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline
SMILESCOCCCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3S/c1-19-9-3-2-8-16-10-4-6-11(7-5-10)20(17,18)12(13,14)15/h4-7,16H,2-3,8-9H2,1H3
InChIKeyDSYHIGUBTUSRFV-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-methanesulfonyl-N-(propan-2-yl)aniline
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N-ethyl-2-fluoro-4-methanesulfonylaniline
CID 91476749
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CID 223181
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N-methyl-4-trifluoromethanesulfonylaniline
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N-[2-Fluoro-4-(methylsulfonyl)phenyl]piperidin-4-amine hydrochloride
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Methyl {4-[(trifluoromethyl)sulfonyl]phenyl}carbamate
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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline (CID 60964507) is N-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline is COCCCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is DSYHIGUBTUSRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-19-9-3-2-8-16-10-4-6-11(7-5-10)20(17,18)12(13,14)15/h4-7,16H,2-3,8-9H2,1H3.
What are the key properties of N-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline?
N-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 311.32 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxybutyl)-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 60964507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).