2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline

C18H17F3N2 — CID 23074880

IUPAC2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline
SMILESCc1cc(C2(C(F)(F)F)C=NC(c3ccccc3)C2)ccc1N
InChIInChI=1S/C18H17F3N2/c1-12-9-14(7-8-15(12)22)17(18(19,20)21)10-16(23-11-17)13-5-3-2-4-6-13/h2-9,11,16H,10,22H2,1H3
InChIKeyOYNFPCLSHPQDAN-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.59
Rot. Bonds2

About 2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline

2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline (PubChem CID 23074880) has the molecular formula C18H17F3N2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline.

Molecular Properties

Compound Name2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline
PubChem CID23074880
Molecular FormulaC18H17F3N2
Molecular Weight318.34 g/mol
Exact Mass318.13
IUPAC Name2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline
SMILESCc1cc(C2(C(F)(F)F)C=NC(c3ccccc3)C2)ccc1N
InChIInChI=1S/C18H17F3N2/c1-12-9-14(7-8-15(12)22)17(18(19,20)21)10-16(23-11-17)13-5-3-2-4-6-13/h2-9,11,16H,10,22H2,1H3
InChIKeyOYNFPCLSHPQDAN-UHFFFAOYSA-N
XLogP4.59
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline?
The IUPAC name of 2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline (CID 23074880) is 2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline.
What is the SMILES notation for 2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline?
The canonical SMILES for 2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline is Cc1cc(C2(C(F)(F)F)C=NC(c3ccccc3)C2)ccc1N.
What is the InChIKey of 2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline?
The InChIKey is OYNFPCLSHPQDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2/c1-12-9-14(7-8-15(12)22)17(18(19,20)21)10-16(23-11-17)13-5-3-2-4-6-13/h2-9,11,16H,10,22H2,1H3.
What are the key properties of 2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline?
2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline has a molecular weight of 318.34 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]aniline is sourced from PubChem (CID 23074880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).