4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline

C14H9F10N3 — CID 87299304

IUPAC4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2cc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C14H9F10N3/c15-11(16,13(19,20)21)9-6-27(5-7-1-3-8(25)4-2-7)26-10(9)12(17,18)14(22,23)24/h1-4,6H,5,25H2
InChIKeyUNJMBSJHDZMXEW-UHFFFAOYSA-N
MW409.23 g/mol
LogP4.82
Rot. Bonds4

About 4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline

4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline (PubChem CID 87299304) has the molecular formula C14H9F10N3 and a molecular weight of 409.23 g/mol. Its IUPAC name is 4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline
PubChem CID87299304
Molecular FormulaC14H9F10N3
Molecular Weight409.23 g/mol
Exact Mass409.06
IUPAC Name4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2cc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C14H9F10N3/c15-11(16,13(19,20)21)9-6-27(5-7-1-3-8(25)4-2-7)26-10(9)12(17,18)14(22,23)24/h1-4,6H,5,25H2
InChIKeyUNJMBSJHDZMXEW-UHFFFAOYSA-N
XLogP4.82
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline
CID 87346511
4-(tetrazol-1-ylmethyl)aniline
CID 10374929
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
4-[[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
CID 19620746
4-[(4-fluoropiperidin-1-yl)methyl]aniline
CID 68980822
4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid
CID 107344309
4-(2,2,2-trifluoroethyl)aniline
CID 14836858
1-[(4-fluorophenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678553
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol
CID 174113191
1-[(4-methylphenyl)methyl]-3-propan-2-ylpyrazol-4-amine
CID 83222405
1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid
CID 97032468

Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline?
The IUPAC name of 4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline (CID 87299304) is 4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline?
The canonical SMILES for 4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline is Nc1ccc(Cn2cc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline?
The InChIKey is UNJMBSJHDZMXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F10N3/c15-11(16,13(19,20)21)9-6-27(5-7-1-3-8(25)4-2-7)26-10(9)12(17,18)14(22,23)24/h1-4,6H,5,25H2.
What are the key properties of 4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline?
4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline has a molecular weight of 409.23 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]aniline is sourced from PubChem (CID 87299304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).