3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline

C14H14FN3O2S — CID 103186022

IUPAC3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline
SMILESCc1cnc(CSc2cc(N)cc(F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14FN3O2S/c1-8-6-17-13(9(2)14(8)18(19)20)7-21-12-4-10(15)3-11(16)5-12/h3-6H,7,16H2,1-2H3
InChIKeyPAXFHANBTXKXNR-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.62
Rot. Bonds4

About 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline

3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline (PubChem CID 103186022) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline
PubChem CID103186022
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline
SMILESCc1cnc(CSc2cc(N)cc(F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14FN3O2S/c1-8-6-17-13(9(2)14(8)18(19)20)7-21-12-4-10(15)3-11(16)5-12/h3-6H,7,16H2,1-2H3
InChIKeyPAXFHANBTXKXNR-UHFFFAOYSA-N
XLogP3.62
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol
CID 103182105
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline
CID 103185752
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azetidin-3-amine
CID 103186311
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184407
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine
CID 103184830
2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-fluoroaniline
CID 107528234
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
CID 103182311
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine
CID 103184744
2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine
CID 103182535

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline (CID 103186022) is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline is Cc1cnc(CSc2cc(N)cc(F)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline?
The InChIKey is PAXFHANBTXKXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c1-8-6-17-13(9(2)14(8)18(19)20)7-21-12-4-10(15)3-11(16)5-12/h3-6H,7,16H2,1-2H3.
What are the key properties of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline?
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline has a molecular weight of 307.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 103186022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).