N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine

C13H18F4N2S — CID 172563127

IUPACN'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine
SMILESCc1csc(C(CC(F)(F)F)N(CCN)C2CC2)c1F
InChIInChI=1S/C13H18F4N2S/c1-8-7-20-12(11(8)14)10(6-13(15,16)17)19(5-4-18)9-2-3-9/h7,9-10H,2-6,18H2,1H3
InChIKeyWLVPSAQKWYHSRW-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.61
Rot. Bonds6

About N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine

N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine (PubChem CID 172563127) has the molecular formula C13H18F4N2S and a molecular weight of 310.36 g/mol. Its IUPAC name is N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine
PubChem CID172563127
Molecular FormulaC13H18F4N2S
Molecular Weight310.36 g/mol
Exact Mass310.11
IUPAC NameN'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine
SMILESCc1csc(C(CC(F)(F)F)N(CCN)C2CC2)c1F
InChIInChI=1S/C13H18F4N2S/c1-8-7-20-12(11(8)14)10(6-13(15,16)17)19(5-4-18)9-2-3-9/h7,9-10H,2-6,18H2,1H3
InChIKeyWLVPSAQKWYHSRW-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine?
The IUPAC name of N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine (CID 172563127) is N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine.
What is the SMILES notation for N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine?
The canonical SMILES for N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine is Cc1csc(C(CC(F)(F)F)N(CCN)C2CC2)c1F.
What is the InChIKey of N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine?
The InChIKey is WLVPSAQKWYHSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N2S/c1-8-7-20-12(11(8)14)10(6-13(15,16)17)19(5-4-18)9-2-3-9/h7,9-10H,2-6,18H2,1H3.
What are the key properties of N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine?
N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine has a molecular weight of 310.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine is sourced from PubChem (CID 172563127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).