N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine

C13H10ClF3N4O2S — CID 16564061

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCSc2ncc(C(F)(F)F)cc2Cl)nc1
InChIInChI=1S/C13H10ClF3N4O2S/c14-10-5-8(13(15,16)17)6-20-12(10)24-4-3-18-11-2-1-9(7-19-11)21(22)23/h1-2,5-7H,3-4H2,(H,18,19)
InChIKeyWOKLXPQHEKSKQD-UHFFFAOYSA-N
MW378.76 g/mol
LogP4.26
Rot. Bonds6

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine (PubChem CID 16564061) has the molecular formula C13H10ClF3N4O2S and a molecular weight of 378.76 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine
PubChem CID16564061
Molecular FormulaC13H10ClF3N4O2S
Molecular Weight378.76 g/mol
Exact Mass378.02
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCSc2ncc(C(F)(F)F)cc2Cl)nc1
InChIInChI=1S/C13H10ClF3N4O2S/c14-10-5-8(13(15,16)17)6-20-12(10)24-4-3-18-11-2-1-9(7-19-11)21(22)23/h1-2,5-7H,3-4H2,(H,18,19)
InChIKeyWOKLXPQHEKSKQD-UHFFFAOYSA-N
XLogP4.26
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.76
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine (CID 16564061) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCSc2ncc(C(F)(F)F)cc2Cl)nc1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine?
The InChIKey is WOKLXPQHEKSKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O2S/c14-10-5-8(13(15,16)17)6-20-12(10)24-4-3-18-11-2-1-9(7-19-11)21(22)23/h1-2,5-7H,3-4H2,(H,18,19).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine has a molecular weight of 378.76 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 16564061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).