4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline

C13H14ClF2N3O2 — CID 43112050

IUPAC4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline
SMILESCOc1cc(NCc2nccn2C(F)F)c(OC)cc1Cl
InChIInChI=1S/C13H14ClF2N3O2/c1-20-10-6-9(11(21-2)5-8(10)14)18-7-12-17-3-4-19(12)13(15)16/h3-6,13,18H,7H2,1-2H3
InChIKeyHEKVWKAWCZUDSD-UHFFFAOYSA-N
MW317.72 g/mol
LogP3.56
Rot. Bonds6

About 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline

4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline (PubChem CID 43112050) has the molecular formula C13H14ClF2N3O2 and a molecular weight of 317.72 g/mol. Its IUPAC name is 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline.

Molecular Properties

Compound Name4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline
PubChem CID43112050
Molecular FormulaC13H14ClF2N3O2
Molecular Weight317.72 g/mol
Exact Mass317.07
IUPAC Name4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline
SMILESCOc1cc(NCc2nccn2C(F)F)c(OC)cc1Cl
InChIInChI=1S/C13H14ClF2N3O2/c1-20-10-6-9(11(21-2)5-8(10)14)18-7-12-17-3-4-19(12)13(15)16/h3-6,13,18H,7H2,1-2H3
InChIKeyHEKVWKAWCZUDSD-UHFFFAOYSA-N
XLogP3.56
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline?
The IUPAC name of 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline (CID 43112050) is 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline.
What is the SMILES notation for 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline?
The canonical SMILES for 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline is COc1cc(NCc2nccn2C(F)F)c(OC)cc1Cl.
What is the InChIKey of 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline?
The InChIKey is HEKVWKAWCZUDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O2/c1-20-10-6-9(11(21-2)5-8(10)14)18-7-12-17-3-4-19(12)13(15)16/h3-6,13,18H,7H2,1-2H3.
What are the key properties of 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline?
4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline has a molecular weight of 317.72 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-dimethoxyaniline is sourced from PubChem (CID 43112050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).