N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline

C13H13FN4O2 — CID 81306874

IUPACN-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(F)c1NCc1cncn1C1CC1
InChIInChI=1S/C13H13FN4O2/c14-11-2-1-3-12(18(19)20)13(11)16-7-10-6-15-8-17(10)9-4-5-9/h1-3,6,8-9,16H,4-5,7H2
InChIKeyQKHGOPWQSCVVJK-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.88
Rot. Bonds5

About N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline

N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline (PubChem CID 81306874) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline
PubChem CID81306874
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC NameN-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(F)c1NCc1cncn1C1CC1
InChIInChI=1S/C13H13FN4O2/c14-11-2-1-3-12(18(19)20)13(11)16-7-10-6-15-8-17(10)9-4-5-9/h1-3,6,8-9,16H,4-5,7H2
InChIKeyQKHGOPWQSCVVJK-UHFFFAOYSA-N
XLogP2.88
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.88
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-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4,6-difluoroaniline
CID 66164475
N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 66162946
5-[(2-fluoro-6-nitroanilino)methyl]-N,N,1-trimethylimidazol-2-amine
CID 81306051
N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310609
4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline
CID 66162716
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 81305631
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline
CID 81310700
N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(2-fluorophenyl)ethanamine
CID 66163741
2-fluoro-6-nitro-N-(thiophen-3-ylmethyl)aniline
CID 81309803
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline?
The IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline (CID 81306874) is N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline.
What is the SMILES notation for N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline?
The canonical SMILES for N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline is O=[N+]([O-])c1cccc(F)c1NCc1cncn1C1CC1.
What is the InChIKey of N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline?
The InChIKey is QKHGOPWQSCVVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-11-2-1-3-12(18(19)20)13(11)16-7-10-6-15-8-17(10)9-4-5-9/h1-3,6,8-9,16H,4-5,7H2.
What are the key properties of N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline?
N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline has a molecular weight of 276.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline is sourced from PubChem (CID 81306874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).