N-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine

C14H16FN3O2S — CID 86717444

IUPACN-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine
SMILESO=[N+]([O-])c1cnc2ccsc2c1NC1CCC(CF)CC1
InChIInChI=1S/C14H16FN3O2S/c15-7-9-1-3-10(4-2-9)17-13-12(18(19)20)8-16-11-5-6-21-14(11)13/h5-6,8-10H,1-4,7H2,(H,16,17)
InChIKeyIIIZRVOIQLIVRQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.14
Rot. Bonds4

About N-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine

N-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine (PubChem CID 86717444) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound NameN-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine
PubChem CID86717444
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC NameN-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine
SMILESO=[N+]([O-])c1cnc2ccsc2c1NC1CCC(CF)CC1
InChIInChI=1S/C14H16FN3O2S/c15-7-9-1-3-10(4-2-9)17-13-12(18(19)20)8-16-11-5-6-21-14(11)13/h5-6,8-10H,1-4,7H2,(H,16,17)
InChIKeyIIIZRVOIQLIVRQ-UHFFFAOYSA-N
XLogP4.14
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine?
The IUPAC name of N-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine (CID 86717444) is N-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for N-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine?
The canonical SMILES for N-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine is O=[N+]([O-])c1cnc2ccsc2c1NC1CCC(CF)CC1.
What is the InChIKey of N-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine?
The InChIKey is IIIZRVOIQLIVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c15-7-9-1-3-10(4-2-9)17-13-12(18(19)20)8-16-11-5-6-21-14(11)13/h5-6,8-10H,1-4,7H2,(H,16,17).
What are the key properties of N-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine?
N-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine has a molecular weight of 309.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(fluoromethyl)cyclohexyl]-6-nitrothieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 86717444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).