4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline

C9H7FN4O2S — CID 43719364

IUPAC4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCc2csnn2)ccc1F
InChIInChI=1S/C9H7FN4O2S/c10-8-2-1-6(3-9(8)14(15)16)11-4-7-5-17-13-12-7/h1-3,5,11H,4H2
InChIKeyMYMBCTYIUMDLKI-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.20
Rot. Bonds4

About 4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline

4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline (PubChem CID 43719364) has the molecular formula C9H7FN4O2S and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline
PubChem CID43719364
Molecular FormulaC9H7FN4O2S
Molecular Weight254.25 g/mol
Exact Mass254.03
IUPAC Name4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCc2csnn2)ccc1F
InChIInChI=1S/C9H7FN4O2S/c10-8-2-1-6(3-9(8)14(15)16)11-4-7-5-17-13-12-7/h1-3,5,11H,4H2
InChIKeyMYMBCTYIUMDLKI-UHFFFAOYSA-N
XLogP2.20
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,4-difluoro-5-nitro-N-(thiadiazol-4-ylmethyl)aniline
CID 43725199
N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline
CID 103398802
4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline
CID 30147587
4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657018
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol
CID 107730625
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
2,6-difluoro-4-[(4-fluoro-3-nitroanilino)methyl]phenol
CID 79882745
3,4-dimethyl-N-(thiadiazol-4-ylmethyl)aniline
CID 43663904
4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947
4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43785712
4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline
CID 55163988

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline?
The IUPAC name of 4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline (CID 43719364) is 4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline.
What is the SMILES notation for 4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline?
The canonical SMILES for 4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline is O=[N+]([O-])c1cc(NCc2csnn2)ccc1F.
What is the InChIKey of 4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline?
The InChIKey is MYMBCTYIUMDLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O2S/c10-8-2-1-6(3-9(8)14(15)16)11-4-7-5-17-13-12-7/h1-3,5,11H,4H2.
What are the key properties of 4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline?
4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline has a molecular weight of 254.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline is sourced from PubChem (CID 43719364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).