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

C11H13FN2O2S — CID 107269091

IUPAC2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
SMILESCSC1(CNc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C11H13FN2O2S/c1-17-11(4-5-11)7-13-10-3-2-8(14(15)16)6-9(10)12/h2-3,6,13H,4-5,7H2,1H3
InChIKeyHTEXRNLJUWQTAX-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.04
Rot. Bonds5

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

2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline (PubChem CID 107269091) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
PubChem CID107269091
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Name2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
SMILESCSC1(CNc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C11H13FN2O2S/c1-17-11(4-5-11)7-13-10-3-2-8(14(15)16)6-9(10)12/h2-3,6,13H,4-5,7H2,1H3
InChIKeyHTEXRNLJUWQTAX-UHFFFAOYSA-N
XLogP3.04
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline
CID 113251725
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
N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270
N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
CID 103704624
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 47282781
N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 79970234
N-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241
N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
CID 54906818
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline
CID 107268874

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline?
The IUPAC name of 2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline (CID 107269091) is 2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline is CSC1(CNc2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline?
The InChIKey is HTEXRNLJUWQTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-17-11(4-5-11)7-13-10-3-2-8(14(15)16)6-9(10)12/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of 2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline?
2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline has a molecular weight of 256.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline is sourced from PubChem (CID 107269091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).