3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline

C14H13FN2O2S — CID 107334423

IUPAC3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
SMILESCSc1ccc(CNc2cc(F)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13FN2O2S/c1-20-14-4-2-10(3-5-14)9-16-12-6-11(15)7-13(8-12)17(18)19/h2-8,16H,9H2,1H3
InChIKeyXFXCQPTZSMCWHL-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.07
Rot. Bonds5

About 3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline

3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline (PubChem CID 107334423) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
PubChem CID107334423
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Name3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
SMILESCSc1ccc(CNc2cc(F)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13FN2O2S/c1-20-14-4-2-10(3-5-14)9-16-12-6-11(15)7-13(8-12)17(18)19/h2-8,16H,9H2,1H3
InChIKeyXFXCQPTZSMCWHL-UHFFFAOYSA-N
XLogP4.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.07
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-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
CID 107334714
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116
3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 107334664
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline
CID 107334455
2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
CID 2850630
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747
5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid
CID 81088036
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline?
The IUPAC name of 3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline (CID 107334423) is 3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline is CSc1ccc(CNc2cc(F)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline?
The InChIKey is XFXCQPTZSMCWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-20-14-4-2-10(3-5-14)9-16-12-6-11(15)7-13(8-12)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline?
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline has a molecular weight of 292.34 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline is sourced from PubChem (CID 107334423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).