N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline

C12H11F3N2S — CID 62328046

IUPACN-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)Sc1ccc(NCc2ccc[nH]2)cc1
InChIInChI=1S/C12H11F3N2S/c13-12(14,15)18-11-5-3-9(4-6-11)17-8-10-2-1-7-16-10/h1-7,16-17H,8H2
InChIKeyZPQDCCPOGOWVGC-UHFFFAOYSA-N
MW272.30 g/mol
LogP4.24
Rot. Bonds4

About N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline

N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline (PubChem CID 62328046) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline
PubChem CID62328046
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC NameN-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)Sc1ccc(NCc2ccc[nH]2)cc1
InChIInChI=1S/C12H11F3N2S/c13-12(14,15)18-11-5-3-9(4-6-11)17-8-10-2-1-7-16-10/h1-7,16-17H,8H2
InChIKeyZPQDCCPOGOWVGC-UHFFFAOYSA-N
XLogP4.24
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-iodo-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62329060
2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline
CID 66385265
2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390864
2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 115951327
3-fluoro-4-methyl-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62327524
4-(1H-pyrazol-5-yl)-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62329569
4-pentyl-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62327186
3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43230146
N-fluoro-4-(trifluoromethylsulfanyl)aniline
CID 141223381
N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 63443500
3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62327345
N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
CID 43720459

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline (CID 62328046) is N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline is FC(F)(F)Sc1ccc(NCc2ccc[nH]2)cc1.
What is the InChIKey of N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is ZPQDCCPOGOWVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S/c13-12(14,15)18-11-5-3-9(4-6-11)17-8-10-2-1-7-16-10/h1-7,16-17H,8H2.
What are the key properties of N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline?
N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 272.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 62328046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).