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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Related Compounds

4-chloro-2,5-dimethoxy-N-[(1-propan-2-ylimidazol-2-yl)methyl]aniline
CID 84586952
4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile
CID 104843644
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,5-difluoro-4-methylaniline
CID 103585765
N-(4-chloro-2-methoxy-5-methylphenyl)-1-propan-2-ylimidazol-2-amine
CID 106556110
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline
CID 43111998
4-chloro-2-methoxy-5-methyl-N-[(3-methyl-2-pyridinyl)methyl]aniline
CID 112649973
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxy-5-methylaniline
CID 115884099
4-chloro-N-[(3,5-difluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 105402906
4-chloro-2-methoxy-5-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107076970
2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline
CID 133276568
4-chloro-N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 43312549
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxy-5-methylaniline
CID 63419097

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).