N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane

C14H27F3N2O2S — CID 158345532

IUPACN-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane
SMILESC.C.CCCCC.Nc1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C7H7F3N2O2S.C5H12.2CH4/c8-7(9,10)15(13,14)12-6-3-1-2-5(11)4-6;1-3-5-4-2;;/h1-4,12H,11H2;3-5H2,1-2H3;2*1H4
InChIKeyGRRMZYTULIUVMU-UHFFFAOYSA-N
MW344.44 g/mol
LogP5.00
Rot. Bonds4

About N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane

N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane (PubChem CID 158345532) has the molecular formula C14H27F3N2O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane.

Molecular Properties

Compound NameN-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane
PubChem CID158345532
Molecular FormulaC14H27F3N2O2S
Molecular Weight344.44 g/mol
Exact Mass344.17
IUPAC NameN-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane
SMILESC.C.CCCCC.Nc1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C7H7F3N2O2S.C5H12.2CH4/c8-7(9,10)15(13,14)12-6-3-1-2-5(11)4-6;1-3-5-4-2;;/h1-4,12H,11H2;3-5H2,1-2H3;2*1H4
InChIKeyGRRMZYTULIUVMU-UHFFFAOYSA-N
XLogP5.00
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 16778445
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3-N-octadecylbenzene-1,3-diamine
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CID 43602626
1,1,1-trifluoro-N-[3-(4-methylphenyl)phenyl]methanesulfonamide
CID 175234546
ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate
CID 86596855
O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate
CID 147553161
N-(3-aminophenyl)-2-butylsulfonylpropanamide
CID 43615888
3-N-(2-methylpropylsulfamoyl)benzene-1,3-diamine
CID 114814004
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Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane?
The IUPAC name of N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane (CID 158345532) is N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane.
What is the SMILES notation for N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane?
The canonical SMILES for N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane is C.C.CCCCC.Nc1cccc(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane?
The InChIKey is GRRMZYTULIUVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S.C5H12.2CH4/c8-7(9,10)15(13,14)12-6-3-1-2-5(11)4-6;1-3-5-4-2;;/h1-4,12H,11H2;3-5H2,1-2H3;2*1H4.
What are the key properties of N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane?
N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane has a molecular weight of 344.44 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-1,1,1-trifluoromethanesulfonamide;methane;pentane is sourced from PubChem (CID 158345532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).