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

C14H10F10N4 — CID 87452435

IUPAC4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline
SMILESCc1cc(Cn2c(C(F)(F)C(F)(F)F)nnc2C(F)(F)C(F)(F)F)ccc1N
InChIInChI=1S/C14H10F10N4/c1-6-4-7(2-3-8(6)25)5-28-9(11(15,16)13(19,20)21)26-27-10(28)12(17,18)14(22,23)24/h2-4H,5,25H2,1H3
InChIKeyGMCOHWHQOLIMKC-UHFFFAOYSA-N
MW424.24 g/mol
LogP4.53
Rot. Bonds4

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

4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline (PubChem CID 87452435) has the molecular formula C14H10F10N4 and a molecular weight of 424.24 g/mol. Its IUPAC name is 4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline
PubChem CID87452435
Molecular FormulaC14H10F10N4
Molecular Weight424.24 g/mol
Exact Mass424.07
IUPAC Name4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline
SMILESCc1cc(Cn2c(C(F)(F)C(F)(F)F)nnc2C(F)(F)C(F)(F)F)ccc1N
InChIInChI=1S/C14H10F10N4/c1-6-4-7(2-3-8(6)25)5-28-9(11(15,16)13(19,20)21)26-27-10(28)12(17,18)14(22,23)24/h2-4H,5,25H2,1H3
InChIKeyGMCOHWHQOLIMKC-UHFFFAOYSA-N
XLogP4.53
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline
CID 87298974
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-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline
CID 87346511
4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 87300119
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
2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 67175992
4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline
CID 58370439
4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methylaniline
CID 91615188
4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline;azane
CID 155059275
4-(aminomethyl)-2-methylaniline
CID 18727732

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline?
The IUPAC name of 4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline (CID 87452435) is 4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline.
What is the SMILES notation for 4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline?
The canonical SMILES for 4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline is Cc1cc(Cn2c(C(F)(F)C(F)(F)F)nnc2C(F)(F)C(F)(F)F)ccc1N.
What is the InChIKey of 4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline?
The InChIKey is GMCOHWHQOLIMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F10N4/c1-6-4-7(2-3-8(6)25)5-28-9(11(15,16)13(19,20)21)26-27-10(28)12(17,18)14(22,23)24/h2-4H,5,25H2,1H3.
What are the key properties of 4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline?
4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline has a molecular weight of 424.24 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline is sourced from PubChem (CID 87452435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).