4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline

C13H14ClF2N3O — CID 43112044

IUPAC4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline
SMILESCOc1cc(Cl)c(C)cc1NCc1nccn1C(F)F
InChIInChI=1S/C13H14ClF2N3O/c1-8-5-10(11(20-2)6-9(8)14)18-7-12-17-3-4-19(12)13(15)16/h3-6,13,18H,7H2,1-2H3
InChIKeyOOPDRTCGDHJBQA-UHFFFAOYSA-N
MW301.72 g/mol
LogP3.86
Rot. Bonds5

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

4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline (PubChem CID 43112044) has the molecular formula C13H14ClF2N3O and a molecular weight of 301.72 g/mol. Its IUPAC name is 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline.

Molecular Properties

Compound Name4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline
PubChem CID43112044
Molecular FormulaC13H14ClF2N3O
Molecular Weight301.72 g/mol
Exact Mass301.08
IUPAC Name4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline
SMILESCOc1cc(Cl)c(C)cc1NCc1nccn1C(F)F
InChIInChI=1S/C13H14ClF2N3O/c1-8-5-10(11(20-2)6-9(8)14)18-7-12-17-3-4-19(12)13(15)16/h3-6,13,18H,7H2,1-2H3
InChIKeyOOPDRTCGDHJBQA-UHFFFAOYSA-N
XLogP3.86
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline?
The IUPAC name of 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline (CID 43112044) is 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline.
What is the SMILES notation for 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline?
The canonical SMILES for 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline is COc1cc(Cl)c(C)cc1NCc1nccn1C(F)F.
What is the InChIKey of 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline?
The InChIKey is OOPDRTCGDHJBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O/c1-8-5-10(11(20-2)6-9(8)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-methoxy-5-methylaniline?
4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline has a molecular weight of 301.72 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxy-5-methylaniline is sourced from PubChem (CID 43112044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).