N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline

C11H13FN2O2 — CID 61397699

IUPACN-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline
SMILESCC1(C)CC1Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O2/c1-11(2)6-9(11)13-8-5-3-4-7(12)10(8)14(15)16/h3-5,9,13H,6H2,1-2H3
InChIKeyMYXWEOPZQNBRJL-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.94
Rot. Bonds3

About N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline

N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline (PubChem CID 61397699) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline
PubChem CID61397699
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC NameN-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline
SMILESCC1(C)CC1Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O2/c1-11(2)6-9(11)13-8-5-3-4-7(12)10(8)14(15)16/h3-5,9,13H,6H2,1-2H3
InChIKeyMYXWEOPZQNBRJL-UHFFFAOYSA-N
XLogP2.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.94
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

3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid
CID 113332079
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112674555
N-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114696949
N,3-difluoro-2-nitroaniline
CID 87619715
N-(3-fluoro-2-nitrophenyl)piperidin-4-amine;hydrochloride
CID 53255785
3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline
CID 103082049
trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine
CID 93454050
N-(3-fluoro-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377810
cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate
CID 122148615
3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 114542074
1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366730
2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 64815498

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline?
The IUPAC name of N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline (CID 61397699) is N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline?
The canonical SMILES for N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline is CC1(C)CC1Nc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline?
The InChIKey is MYXWEOPZQNBRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-11(2)6-9(11)13-8-5-3-4-7(12)10(8)14(15)16/h3-5,9,13H,6H2,1-2H3.
What are the key properties of N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline?
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline has a molecular weight of 224.23 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline is sourced from PubChem (CID 61397699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).