N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline

C10H12F3NO2S — CID 43427555

IUPACN-propan-2-yl-4-(trifluoromethylsulfonyl)aniline
SMILESCC(C)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO2S/c1-7(2)14-8-3-5-9(6-4-8)17(15,16)10(11,12)13/h3-7,14H,1-2H3
InChIKeyBTDSWEWAORRMMK-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.80
Rot. Bonds3

About N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline

N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline (PubChem CID 43427555) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-propan-2-yl-4-(trifluoromethylsulfonyl)aniline
PubChem CID43427555
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC NameN-propan-2-yl-4-(trifluoromethylsulfonyl)aniline
SMILESCC(C)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO2S/c1-7(2)14-8-3-5-9(6-4-8)17(15,16)10(11,12)13/h3-7,14H,1-2H3
InChIKeyBTDSWEWAORRMMK-UHFFFAOYSA-N
XLogP2.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Methylamino)benzene-1-sulfonamide
CID 14612854
3-Anilino-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 589052
4-(Prop-2-yn-1-ylamino)benzenesulfonamide
CID 10512636
1-(4-(Methylsulfonyl)phenyl)piperazine
CID 735904
Thiol-aryl sulfone, 13
CID 25138253
Thiol-aryl sulfone, 16
CID 25138254
N-methyl-2-(phenylsulfonyl)aniline
CID 10658135
4-[4-(Methylamino)phenyl]sulfonylaniline
CID 504062
N-Methyl-2-(methylsulfonyl)benzenamine
CID 14196351
N1-ethyl-4-trifluoromethanesulfonylbenzene-1,2-diamine
CID 703518
1-[2-Fluoro-4-(methylsulfonyl)phenyl]piperazine
CID 2782730
4-(Methylamino)benzenesulphonic acid
CID 90505

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline (CID 43427555) is N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline is CC(C)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is BTDSWEWAORRMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-7(2)14-8-3-5-9(6-4-8)17(15,16)10(11,12)13/h3-7,14H,1-2H3.
What are the key properties of N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline?
N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 267.27 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 43427555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).