[4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine

C12H12F2N4O3 — CID 60878126

IUPAC[4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine
SMILESNCc1ccc(OCc2nccn2C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12F2N4O3/c13-12(14)17-4-3-16-11(17)7-21-10-2-1-8(6-15)5-9(10)18(19)20/h1-5,12H,6-7,15H2
InChIKeyYSYHRNAUWVDXOB-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.22
Rot. Bonds6

About [4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine

[4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine (PubChem CID 60878126) has the molecular formula C12H12F2N4O3 and a molecular weight of 298.25 g/mol. Its IUPAC name is [4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine.

Molecular Properties

Compound Name[4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine
PubChem CID60878126
Molecular FormulaC12H12F2N4O3
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name[4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine
SMILESNCc1ccc(OCc2nccn2C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12F2N4O3/c13-12(14)17-4-3-16-11(17)7-21-10-2-1-8(6-15)5-9(10)18(19)20/h1-5,12H,6-7,15H2
InChIKeyYSYHRNAUWVDXOB-UHFFFAOYSA-N
XLogP2.22
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-fluorophenyl]methanamine
CID 107686258
3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde
CID 62115360
[4-[(1-methylimidazol-2-yl)methoxy]-3-nitrophenyl]methanol
CID 43326894
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
CID 82918133
[3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine
CID 60891665
[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine
CID 115331283
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 115513068
[4-(2-methoxypropoxy)-3-nitrophenyl]methanamine
CID 113382672
[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 54958360
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
CID 60880389

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine?
The IUPAC name of [4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine (CID 60878126) is [4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine.
What is the SMILES notation for [4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine?
The canonical SMILES for [4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine is NCc1ccc(OCc2nccn2C(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine?
The InChIKey is YSYHRNAUWVDXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O3/c13-12(14)17-4-3-16-11(17)7-21-10-2-1-8(6-15)5-9(10)18(19)20/h1-5,12H,6-7,15H2.
What are the key properties of [4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine?
[4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine has a molecular weight of 298.25 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine is sourced from PubChem (CID 60878126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).