N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline

C11H10F3N3O — CID 54976604

IUPACN-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cccc(NCc2ncc[nH]2)c1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)18-9-3-1-2-8(6-9)17-7-10-15-4-5-16-10/h1-6,17H,7H2,(H,15,16)
InChIKeyXXXLQCPODRIBCM-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.92
Rot. Bonds4

About N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline

N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline (PubChem CID 54976604) has the molecular formula C11H10F3N3O and a molecular weight of 257.22 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline
PubChem CID54976604
Molecular FormulaC11H10F3N3O
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC NameN-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cccc(NCc2ncc[nH]2)c1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)18-9-3-1-2-8(6-9)17-7-10-15-4-5-16-10/h1-6,17H,7H2,(H,15,16)
InChIKeyXXXLQCPODRIBCM-UHFFFAOYSA-N
XLogP2.92
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(difluoromethoxy)-N-(1H-imidazol-2-ylmethyl)aniline
CID 54976663
2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile
CID 54976517
tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate
CID 107239900
N-(1H-imidazol-2-ylmethyl)-3-pyrrol-1-ylaniline
CID 54976273
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline
CID 168579556
N-(2,2-dimethylpropyl)-3-(trifluoromethoxy)aniline
CID 20786166
[3-(1H-imidazol-2-ylmethylamino)phenyl]urea
CID 54976227
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
N-[(5-ethylfuran-2-yl)methyl]-3-(trifluoromethoxy)aniline
CID 62345950
N-methyl-2-[3-(trifluoromethoxy)anilino]acetamide
CID 28586079
N-ethyl-3-(1H-imidazol-2-ylmethylamino)benzamide
CID 54976609
5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid
CID 103235008

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline (CID 54976604) is N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline is FC(F)(F)Oc1cccc(NCc2ncc[nH]2)c1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline?
The InChIKey is XXXLQCPODRIBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c12-11(13,14)18-9-3-1-2-8(6-9)17-7-10-15-4-5-16-10/h1-6,17H,7H2,(H,15,16).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline?
N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline has a molecular weight of 257.22 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 54976604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).