N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline

C16H20F3N3 — CID 71908912

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline
SMILESCC(C)(C)CN(Cc1nccn1C(F)F)c1ccc(F)cc1
InChIInChI=1S/C16H20F3N3/c1-16(2,3)11-21(13-6-4-12(17)5-7-13)10-14-20-8-9-22(14)15(18)19/h4-9,15H,10-11H2,1-3H3
InChIKeyPLFITDNUHRKNFP-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.47
Rot. Bonds5

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline (PubChem CID 71908912) has the molecular formula C16H20F3N3 and a molecular weight of 311.35 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline
PubChem CID71908912
Molecular FormulaC16H20F3N3
Molecular Weight311.35 g/mol
Exact Mass311.16
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline
SMILESCC(C)(C)CN(Cc1nccn1C(F)F)c1ccc(F)cc1
InChIInChI=1S/C16H20F3N3/c1-16(2,3)11-21(13-6-4-12(17)5-7-13)10-14-20-8-9-22(14)15(18)19/h4-9,15H,10-11H2,1-3H3
InChIKeyPLFITDNUHRKNFP-UHFFFAOYSA-N
XLogP4.47
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline (CID 71908912) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline is CC(C)(C)CN(Cc1nccn1C(F)F)c1ccc(F)cc1.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline?
The InChIKey is PLFITDNUHRKNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3/c1-16(2,3)11-21(13-6-4-12(17)5-7-13)10-14-20-8-9-22(14)15(18)19/h4-9,15H,10-11H2,1-3H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline has a molecular weight of 311.35 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline is sourced from PubChem (CID 71908912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).