4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline

C14H15FN2O3S — CID 133360060

IUPAC4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
SMILESCOc1cc(NC(C)c2ccc(C)s2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H15FN2O3S/c1-8-4-5-14(21-8)9(2)16-11-7-13(20-3)10(15)6-12(11)17(18)19/h4-7,9,16H,1-3H3
InChIKeyWTJCTVJYPGVXJE-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.29
Rot. Bonds5

About 4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline

4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline (PubChem CID 133360060) has the molecular formula C14H15FN2O3S and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
PubChem CID133360060
Molecular FormulaC14H15FN2O3S
Molecular Weight310.35 g/mol
Exact Mass310.08
IUPAC Name4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
SMILESCOc1cc(NC(C)c2ccc(C)s2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H15FN2O3S/c1-8-4-5-14(21-8)9(2)16-11-7-13(20-3)10(15)6-12(11)17(18)19/h4-7,9,16H,1-3H3
InChIKeyWTJCTVJYPGVXJE-UHFFFAOYSA-N
XLogP4.29
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.29
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

4-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde
CID 83105125
2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline
CID 81310580
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807
3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 47389861
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
CID 81078496
4-fluoro-5-methoxy-N-[2-(2-methoxyphenyl)propyl]-2-nitroaniline
CID 133361069
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline
CID 55068011
4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 83005687
5-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridin-2-amine
CID 66278508
3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid
CID 55108031

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline (CID 133360060) is 4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline is COc1cc(NC(C)c2ccc(C)s2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline?
The InChIKey is WTJCTVJYPGVXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3S/c1-8-4-5-14(21-8)9(2)16-11-7-13(20-3)10(15)6-12(11)17(18)19/h4-7,9,16H,1-3H3.
What are the key properties of 4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline?
4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline has a molecular weight of 310.35 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 133360060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).