(3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine

C12H22FN3S — CID 175605778

IUPAC(3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine
SMILESC[C@H](CCN)NCCCCNc1csc(F)c1
InChIInChI=1S/C12H22FN3S/c1-10(4-5-14)15-6-2-3-7-16-11-8-12(13)17-9-11/h8-10,15-16H,2-7,14H2,1H3/t10-/m1/s1
InChIKeyZUTWDIMIKXRJJG-SNVBAGLBSA-N
MW259.39 g/mol
LogP2.41
Rot. Bonds9

About (3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine

(3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine (PubChem CID 175605778) has the molecular formula C12H22FN3S and a molecular weight of 259.39 g/mol. Its IUPAC name is (3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine.

Molecular Properties

Compound Name(3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine
PubChem CID175605778
Molecular FormulaC12H22FN3S
Molecular Weight259.39 g/mol
Exact Mass259.15
IUPAC Name(3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine
SMILESC[C@H](CCN)NCCCCNc1csc(F)c1
InChIInChI=1S/C12H22FN3S/c1-10(4-5-14)15-6-2-3-7-16-11-8-12(13)17-9-11/h8-10,15-16H,2-7,14H2,1H3/t10-/m1/s1
InChIKeyZUTWDIMIKXRJJG-SNVBAGLBSA-N
XLogP2.41
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.41
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 (3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine?
The IUPAC name of (3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine (CID 175605778) is (3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine.
What is the SMILES notation for (3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine?
The canonical SMILES for (3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine is C[C@H](CCN)NCCCCNc1csc(F)c1.
What is the InChIKey of (3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine?
The InChIKey is ZUTWDIMIKXRJJG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22FN3S/c1-10(4-5-14)15-6-2-3-7-16-11-8-12(13)17-9-11/h8-10,15-16H,2-7,14H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine?
(3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine has a molecular weight of 259.39 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-N-[4-[(5-fluorothiophen-3-yl)amino]butyl]butane-1,3-diamine is sourced from PubChem (CID 175605778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).