N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline

C13H13F3N2O — CID 66398939

IUPACN-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline
SMILESCn1ccc(CNc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C13H13F3N2O/c1-18-6-5-10(9-18)8-17-11-3-2-4-12(7-11)19-13(14,15)16/h2-7,9,17H,8H2,1H3
InChIKeyJCLKJTDGNNPCIV-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.54
Rot. Bonds4

About N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline

N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline (PubChem CID 66398939) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline
PubChem CID66398939
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC NameN-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline
SMILESCn1ccc(CNc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C13H13F3N2O/c1-18-6-5-10(9-18)8-17-11-3-2-4-12(7-11)19-13(14,15)16/h2-7,9,17H,8H2,1H3
InChIKeyJCLKJTDGNNPCIV-UHFFFAOYSA-N
XLogP3.54
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399139
2-(1-methylpyrrol-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 29182663
N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399550
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
N-(2,2-dimethylpropyl)-3-(trifluoromethoxy)aniline
CID 20786166
N-[(1-methylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 66397431
3-(diethylaminomethyl)-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66398542
N-[(5-ethylfuran-2-yl)methyl]-3-(trifluoromethoxy)aniline
CID 62345950
N-methyl-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide
CID 66399790
N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline
CID 112701030
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline
CID 43766190
N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline
CID 141062749

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline?
The IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline (CID 66398939) is N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline is Cn1ccc(CNc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline?
The InChIKey is JCLKJTDGNNPCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-18-6-5-10(9-18)8-17-11-3-2-4-12(7-11)19-13(14,15)16/h2-7,9,17H,8H2,1H3.
What are the key properties of N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline?
N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline has a molecular weight of 270.25 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 66398939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).