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

C14H17F3N2S — CID 169245605

IUPACN'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine
SMILESC#Cc1csc(C(N(CCN)C2CC2)C(C)(F)F)c1F
InChIInChI=1S/C14H17F3N2S/c1-3-9-8-20-12(11(9)15)13(14(2,16)17)19(7-6-18)10-4-5-10/h1,8,10,13H,4-7,18H2,2H3
InChIKeyXIQVQHDISJOEPD-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.99
Rot. Bonds6

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

N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine (PubChem CID 169245605) has the molecular formula C14H17F3N2S and a molecular weight of 302.37 g/mol. Its IUPAC name is N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine
PubChem CID169245605
Molecular FormulaC14H17F3N2S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC NameN'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine
SMILESC#Cc1csc(C(N(CCN)C2CC2)C(C)(F)F)c1F
InChIInChI=1S/C14H17F3N2S/c1-3-9-8-20-12(11(9)15)13(14(2,16)17)19(7-6-18)10-4-5-10/h1,8,10,13H,4-7,18H2,2H3
InChIKeyXIQVQHDISJOEPD-UHFFFAOYSA-N
XLogP2.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine?
The IUPAC name of N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine (CID 169245605) is N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine.
What is the SMILES notation for N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine?
The canonical SMILES for N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine is C#Cc1csc(C(N(CCN)C2CC2)C(C)(F)F)c1F.
What is the InChIKey of N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine?
The InChIKey is XIQVQHDISJOEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2S/c1-3-9-8-20-12(11(9)15)13(14(2,16)17)19(7-6-18)10-4-5-10/h1,8,10,13H,4-7,18H2,2H3.
What are the key properties of N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine?
N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine has a molecular weight of 302.37 g/mol, XLogP of 2.99, 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)-2,2-difluoropropyl]ethane-1,2-diamine is sourced from PubChem (CID 169245605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).