1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine

C14H16F2N2OS — CID 156902189

IUPAC1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
SMILESCOCc1cc(-c2ccc(C(N)CN)c(F)c2F)cs1
InChIInChI=1S/C14H16F2N2OS/c1-19-6-9-4-8(7-20-9)10-2-3-11(12(18)5-17)14(16)13(10)15/h2-4,7,12H,5-6,17-18H2,1H3
InChIKeyDKVHJXFKQXOUBJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.80
Rot. Bonds5

About 1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine

1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine (PubChem CID 156902189) has the molecular formula C14H16F2N2OS and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
PubChem CID156902189
Molecular FormulaC14H16F2N2OS
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
SMILESCOCc1cc(-c2ccc(C(N)CN)c(F)c2F)cs1
InChIInChI=1S/C14H16F2N2OS/c1-19-6-9-4-8(7-20-9)10-2-3-11(12(18)5-17)14(16)13(10)15/h2-4,7,12H,5-6,17-18H2,1H3
InChIKeyDKVHJXFKQXOUBJ-UHFFFAOYSA-N
XLogP2.80
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
The IUPAC name of 1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine (CID 156902189) is 1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
The canonical SMILES for 1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine is COCc1cc(-c2ccc(C(N)CN)c(F)c2F)cs1.
What is the InChIKey of 1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
The InChIKey is DKVHJXFKQXOUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2OS/c1-19-6-9-4-8(7-20-9)10-2-3-11(12(18)5-17)14(16)13(10)15/h2-4,7,12H,5-6,17-18H2,1H3.
What are the key properties of 1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine has a molecular weight of 298.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine is sourced from PubChem (CID 156902189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).