N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline

C15H17F4N3O — CID 24947702

IUPACN-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline
SMILESCC(C)N(Cc1cnc[nH]1)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C15H17F4N3O/c1-10(2)22(8-11-7-20-9-21-11)12-4-3-5-13(6-12)23-15(18,19)14(16)17/h3-7,9-10,14H,8H2,1-2H3,(H,20,21)
InChIKeyQGPOPHWOIBLJLR-UHFFFAOYSA-N
MW331.31 g/mol
LogP4.06
Rot. Bonds7

About N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline

N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline (PubChem CID 24947702) has the molecular formula C15H17F4N3O and a molecular weight of 331.31 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline
PubChem CID24947702
Molecular FormulaC15H17F4N3O
Molecular Weight331.31 g/mol
Exact Mass331.13
IUPAC NameN-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline
SMILESCC(C)N(Cc1cnc[nH]1)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C15H17F4N3O/c1-10(2)22(8-11-7-20-9-21-11)12-4-3-5-13(6-12)23-15(18,19)14(16)17/h3-7,9-10,14H,8H2,1-2H3,(H,20,21)
InChIKeyQGPOPHWOIBLJLR-UHFFFAOYSA-N
XLogP4.06
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline (CID 24947702) is N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline is CC(C)N(Cc1cnc[nH]1)c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline?
The InChIKey is QGPOPHWOIBLJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N3O/c1-10(2)22(8-11-7-20-9-21-11)12-4-3-5-13(6-12)23-15(18,19)14(16)17/h3-7,9-10,14H,8H2,1-2H3,(H,20,21).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline?
N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline has a molecular weight of 331.31 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(1,1,2,2-tetrafluoroethoxy)aniline is sourced from PubChem (CID 24947702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).