2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline

C12H11FN2O2S — CID 81310346

IUPAC2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline
SMILESCc1ccsc1CNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O2S/c1-8-5-6-18-11(8)7-14-12-9(13)3-2-4-10(12)15(16)17/h2-6,14H,7H2,1H3
InChIKeyRVRSXXSSKBWIKJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.72
Rot. Bonds4

About 2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline

2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline (PubChem CID 81310346) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline
PubChem CID81310346
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline
SMILESCc1ccsc1CNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O2S/c1-8-5-6-18-11(8)7-14-12-9(13)3-2-4-10(12)15(16)17/h2-6,14H,7H2,1H3
InChIKeyRVRSXXSSKBWIKJ-UHFFFAOYSA-N
XLogP3.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.72
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-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426528
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
2-fluoro-6-nitro-N-(thiophen-3-ylmethyl)aniline
CID 81309803
N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310984
N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310881
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 34014238
2,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 115749452
4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 55037525
N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310529
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426527

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline?
The IUPAC name of 2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline (CID 81310346) is 2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline?
The canonical SMILES for 2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline is Cc1ccsc1CNc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline?
The InChIKey is RVRSXXSSKBWIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-8-5-6-18-11(8)7-14-12-9(13)3-2-4-10(12)15(16)17/h2-6,14H,7H2,1H3.
What are the key properties of 2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline?
2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline has a molecular weight of 266.30 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 81310346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).