N-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine

C12H20FN3S — CID 175605775

IUPACN-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine
SMILESFc1cc(NCCCCNC[C@@H]2CCN2)cs1
InChIInChI=1S/C12H20FN3S/c13-12-7-11(9-17-12)15-5-2-1-4-14-8-10-3-6-16-10/h7,9-10,14-16H,1-6,8H2/t10-/m0/s1
InChIKeyXFVWQCSKJJJRDI-JTQLQIEISA-N
MW257.38 g/mol
LogP2.03
Rot. Bonds8

About N-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine

N-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine (PubChem CID 175605775) has the molecular formula C12H20FN3S and a molecular weight of 257.38 g/mol. Its IUPAC name is N-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine
PubChem CID175605775
Molecular FormulaC12H20FN3S
Molecular Weight257.38 g/mol
Exact Mass257.14
IUPAC NameN-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine
SMILESFc1cc(NCCCCNC[C@@H]2CCN2)cs1
InChIInChI=1S/C12H20FN3S/c13-12-7-11(9-17-12)15-5-2-1-4-14-8-10-3-6-16-10/h7,9-10,14-16H,1-6,8H2/t10-/m0/s1
InChIKeyXFVWQCSKJJJRDI-JTQLQIEISA-N
XLogP2.03
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine?
The IUPAC name of N-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine (CID 175605775) is N-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine.
What is the SMILES notation for N-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine?
The canonical SMILES for N-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine is Fc1cc(NCCCCNC[C@@H]2CCN2)cs1.
What is the InChIKey of N-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine?
The InChIKey is XFVWQCSKJJJRDI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20FN3S/c13-12-7-11(9-17-12)15-5-2-1-4-14-8-10-3-6-16-10/h7,9-10,14-16H,1-6,8H2/t10-/m0/s1.
What are the key properties of N-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine?
N-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine has a molecular weight of 257.38 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-azetidin-2-yl]methyl]-N'-(5-fluorothiophen-3-yl)butane-1,4-diamine is sourced from PubChem (CID 175605775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).