4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline

C21H14F11N3 — CID 87346511

IUPAC4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline
SMILESCc1cc(Cn2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(F)(F)C(F)(F)F)n2)ccc1N
InChIInChI=1S/C21H14F11N3/c1-10-4-11(2-3-16(10)33)8-35-9-15(17(34-35)18(22,23)21(30,31)32)12-5-13(19(24,25)26)7-14(6-12)20(27,28)29/h2-7,9H,8,33H2,1H3
InChIKeyWKWFTBXNALZGLL-UHFFFAOYSA-N
MW517.34 g/mol
LogP7.18
Rot. Bonds4

About 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline

4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline (PubChem CID 87346511) has the molecular formula C21H14F11N3 and a molecular weight of 517.34 g/mol. Its IUPAC name is 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline
PubChem CID87346511
Molecular FormulaC21H14F11N3
Molecular Weight517.34 g/mol
Exact Mass517.10
IUPAC Name4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline
SMILESCc1cc(Cn2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(F)(F)C(F)(F)F)n2)ccc1N
InChIInChI=1S/C21H14F11N3/c1-10-4-11(2-3-16(10)33)8-35-9-15(17(34-35)18(22,23)21(30,31)32)12-5-13(19(24,25)26)7-14(6-12)20(27,28)29/h2-7,9H,8,33H2,1H3
InChIKeyWKWFTBXNALZGLL-UHFFFAOYSA-N
XLogP7.18
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.34
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline
CID 87299306
2-methyl-3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]aniline
CID 87298685
4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline
CID 58370439
4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline
CID 87452435
4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline
CID 87299304
4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 87908513
1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone
CID 87299524
4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 58370490
2-[(4-amino-3-methylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazol-5-one
CID 67175145
tert-butyl N-[4-[[4-iodo-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamate
CID 86656113
4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline
CID 155581622
4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline
CID 87298974

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline?
The IUPAC name of 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline (CID 87346511) is 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline.
What is the SMILES notation for 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline?
The canonical SMILES for 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline is Cc1cc(Cn2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(F)(F)C(F)(F)F)n2)ccc1N.
What is the InChIKey of 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline?
The InChIKey is WKWFTBXNALZGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F11N3/c1-10-4-11(2-3-16(10)33)8-35-9-15(17(34-35)18(22,23)21(30,31)32)12-5-13(19(24,25)26)7-14(6-12)20(27,28)29/h2-7,9H,8,33H2,1H3.
What are the key properties of 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline?
4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline has a molecular weight of 517.34 g/mol, XLogP of 7.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline is sourced from PubChem (CID 87346511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).