N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine

C14H16F4N2S — CID 169245570

IUPACN'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine
SMILESC#Cc1csc(C(CC(F)(F)F)N(CCN)C2CC2)c1F
InChIInChI=1S/C14H16F4N2S/c1-2-9-8-21-13(12(9)15)11(7-14(16,17)18)20(6-5-19)10-3-4-10/h1,8,10-11H,3-7,19H2
InChIKeyYQFMEVICTJBKRI-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.29
Rot. Bonds6

About N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine

N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine (PubChem CID 169245570) has the molecular formula C14H16F4N2S and a molecular weight of 320.36 g/mol. Its IUPAC name is N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine
PubChem CID169245570
Molecular FormulaC14H16F4N2S
Molecular Weight320.36 g/mol
Exact Mass320.10
IUPAC NameN'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine
SMILESC#Cc1csc(C(CC(F)(F)F)N(CCN)C2CC2)c1F
InChIInChI=1S/C14H16F4N2S/c1-2-9-8-21-13(12(9)15)11(7-14(16,17)18)20(6-5-19)10-3-4-10/h1,8,10-11H,3-7,19H2
InChIKeyYQFMEVICTJBKRI-UHFFFAOYSA-N
XLogP3.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine?
The IUPAC name of N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine (CID 169245570) is N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine.
What is the SMILES notation for N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine?
The canonical SMILES for N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine is C#Cc1csc(C(CC(F)(F)F)N(CCN)C2CC2)c1F.
What is the InChIKey of N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine?
The InChIKey is YQFMEVICTJBKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2S/c1-2-9-8-21-13(12(9)15)11(7-14(16,17)18)20(6-5-19)10-3-4-10/h1,8,10-11H,3-7,19H2.
What are the key properties of N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine?
N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine has a molecular weight of 320.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]ethane-1,2-diamine is sourced from PubChem (CID 169245570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).