4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline

C12H11FN2O3S — CID 114838870

IUPAC4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESCOc1cc(NCc2csc([N+](=O)[O-])c2)ccc1F
InChIInChI=1S/C12H11FN2O3S/c1-18-11-5-9(2-3-10(11)13)14-6-8-4-12(15(16)17)19-7-8/h2-5,7,14H,6H2,1H3
InChIKeyBPBOCTZBHOFSEZ-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.42
Rot. Bonds5

About 4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline

4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline (PubChem CID 114838870) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
PubChem CID114838870
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESCOc1cc(NCc2csc([N+](=O)[O-])c2)ccc1F
InChIInChI=1S/C12H11FN2O3S/c1-18-11-5-9(2-3-10(11)13)14-6-8-4-12(15(16)17)19-7-8/h2-5,7,14H,6H2,1H3
InChIKeyBPBOCTZBHOFSEZ-UHFFFAOYSA-N
XLogP3.42
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.42
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-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811666
methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811542
4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811018
3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 103773239
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine
CID 60812580
2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107643811
2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 60812195
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
CID 63670149
N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838325
N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide
CID 60812074

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The IUPAC name of 4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline (CID 114838870) is 4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline is COc1cc(NCc2csc([N+](=O)[O-])c2)ccc1F.
What is the InChIKey of 4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The InChIKey is BPBOCTZBHOFSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-18-11-5-9(2-3-10(11)13)14-6-8-4-12(15(16)17)19-7-8/h2-5,7,14H,6H2,1H3.
What are the key properties of 4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline?
4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline has a molecular weight of 282.30 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline is sourced from PubChem (CID 114838870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).