2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline

C13H14F2N4O2 — CID 81305601

IUPAC2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
SMILESCCCn1ccnc1CNc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F2N4O2/c1-2-4-18-5-3-16-12(18)8-17-13-10(15)6-9(14)7-11(13)19(20)21/h3,5-7,17H,2,4,8H2,1H3
InChIKeyRLZYOWGGQKSBLY-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.09
Rot. Bonds6

About 2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline

2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline (PubChem CID 81305601) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
PubChem CID81305601
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
SMILESCCCn1ccnc1CNc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F2N4O2/c1-2-4-18-5-3-16-12(18)8-17-13-10(15)6-9(14)7-11(13)19(20)21/h3,5-7,17H,2,4,8H2,1H3
InChIKeyRLZYOWGGQKSBLY-UHFFFAOYSA-N
XLogP3.09
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-fluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 81310091
2-bromo-4,6-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 55153464
2-methyl-5-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62955785
5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62956850
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409
5-bromo-2,4-difluoro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 102852701
2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline
CID 81312042
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972
3-fluoro-4-methyl-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62957177
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 115981067

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline?
The IUPAC name of 2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline (CID 81305601) is 2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline is CCCn1ccnc1CNc1c(F)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline?
The InChIKey is RLZYOWGGQKSBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-2-4-18-5-3-16-12(18)8-17-13-10(15)6-9(14)7-11(13)19(20)21/h3,5-7,17H,2,4,8H2,1H3.
What are the key properties of 2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline?
2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline has a molecular weight of 296.28 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 81305601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).