3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline

C11H8ClFN2O2S — CID 40515559

IUPAC3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C11H8ClFN2O2S/c12-9-5-7(1-3-10(9)13)14-6-8-2-4-11(18-8)15(16)17/h1-5,14H,6H2
InChIKeyLADPAIGUZUDUJI-UHFFFAOYSA-N
MW286.72 g/mol
LogP4.06
Rot. Bonds4

About 3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline

3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline (PubChem CID 40515559) has the molecular formula C11H8ClFN2O2S and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline
PubChem CID40515559
Molecular FormulaC11H8ClFN2O2S
Molecular Weight286.72 g/mol
Exact Mass286.00
IUPAC Name3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C11H8ClFN2O2S/c12-9-5-7(1-3-10(9)13)14-6-8-2-4-11(18-8)15(16)17/h1-5,14H,6H2
InChIKeyLADPAIGUZUDUJI-UHFFFAOYSA-N
XLogP4.06
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 54.06
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

3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 28878881
4-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline
CID 784457
2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid
CID 82888790
2-[(3-chloro-4-fluoroanilino)methyl]thiophen-3-amine
CID 66387522
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
N-(3-chloro-4-fluoroanilino)nitramide
CID 175062714
1-N-(3-chloro-4-fluorophenyl)-2-methylpropane-1,2-diamine
CID 83705089
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
CID 63670149
3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline
CID 54977814
3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 961610
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43785712

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline (CID 40515559) is 3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The InChIKey is LADPAIGUZUDUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2S/c12-9-5-7(1-3-10(9)13)14-6-8-2-4-11(18-8)15(16)17/h1-5,14H,6H2.
What are the key properties of 3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline has a molecular weight of 286.72 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 40515559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).