1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile

C13H10F3N3 — CID 114650329

IUPAC1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H10F3N3/c14-13(15,16)12-6-10(18)4-3-9(12)8-19-5-1-2-11(19)7-17/h1-6H,8,18H2
InChIKeyYKXUHZZKCVHEFB-UHFFFAOYSA-N
MW265.24 g/mol
LogP3.01
Rot. Bonds2

About 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile

1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile (PubChem CID 114650329) has the molecular formula C13H10F3N3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile
PubChem CID114650329
Molecular FormulaC13H10F3N3
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H10F3N3/c14-13(15,16)12-6-10(18)4-3-9(12)8-19-5-1-2-11(19)7-17/h1-6H,8,18H2
InChIKeyYKXUHZZKCVHEFB-UHFFFAOYSA-N
XLogP3.01
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluoro-2-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 114652501
1-[(3-amino-5-fluorophenyl)methyl]pyrrole-2-carbonitrile
CID 114650238
4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
CID 81117146
CID 147886806
CID 147886806
4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 138556275
1-(2,2-difluoroethyl)pyrrole-2-carbonitrile
CID 84650304
1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile
CID 114653077
1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile
CID 114653143
2-methyl-2-[2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanenitrile
CID 71915316
4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81118061
4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117342

Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile (CID 114650329) is 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile is N#Cc1cccn1Cc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile?
The InChIKey is YKXUHZZKCVHEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3/c14-13(15,16)12-6-10(18)4-3-9(12)8-19-5-1-2-11(19)7-17/h1-6H,8,18H2.
What are the key properties of 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile?
1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile has a molecular weight of 265.24 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 114650329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).