N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline

C12H15FN2O2 — CID 113251725

IUPACN-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline
SMILESCCC1(CNc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H15FN2O2/c1-2-12(5-6-12)8-14-11-4-3-9(15(16)17)7-10(11)13/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyRORMQROMINFTOT-UHFFFAOYSA-N
MW238.26 g/mol
LogP3.34
Rot. Bonds5

About N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline

N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline (PubChem CID 113251725) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline
PubChem CID113251725
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC NameN-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline
SMILESCCC1(CNc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H15FN2O2/c1-2-12(5-6-12)8-14-11-4-3-9(15(16)17)7-10(11)13/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyRORMQROMINFTOT-UHFFFAOYSA-N
XLogP3.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269091
1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256
2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline
CID 114100888
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270
N-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241
N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
CID 54906818
N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
CID 103704624
1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
CID 133338387

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline?
The IUPAC name of N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline (CID 113251725) is N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline?
The canonical SMILES for N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline is CCC1(CNc2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline?
The InChIKey is RORMQROMINFTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-2-12(5-6-12)8-14-11-4-3-9(15(16)17)7-10(11)13/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline?
N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline has a molecular weight of 238.26 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline is sourced from PubChem (CID 113251725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).