N-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine

C12H14FN3OS — CID 103397304

IUPACN-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine
SMILESCCNC(c1cnsn1)c1ccc(OC)cc1F
InChIInChI=1S/C12H14FN3OS/c1-3-14-12(11-7-15-18-16-11)9-5-4-8(17-2)6-10(9)13/h4-7,12,14H,3H2,1-2H3
InChIKeyKVLIORWEIKLEKC-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.38
Rot. Bonds5

About N-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine

N-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine (PubChem CID 103397304) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine
PubChem CID103397304
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC NameN-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine
SMILESCCNC(c1cnsn1)c1ccc(OC)cc1F
InChIInChI=1S/C12H14FN3OS/c1-3-14-12(11-7-15-18-16-11)9-5-4-8(17-2)6-10(9)13/h4-7,12,14H,3H2,1-2H3
InChIKeyKVLIORWEIKLEKC-UHFFFAOYSA-N
XLogP2.38
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine (CID 103397304) is N-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine is CCNC(c1cnsn1)c1ccc(OC)cc1F.
What is the InChIKey of N-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine?
The InChIKey is KVLIORWEIKLEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-3-14-12(11-7-15-18-16-11)9-5-4-8(17-2)6-10(9)13/h4-7,12,14H,3H2,1-2H3.
What are the key properties of N-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine?
N-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine has a molecular weight of 267.33 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-methoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 103397304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).