1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine

C17H16ClFN2OS — CID 18144723

IUPAC1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
SMILESCc1oc(-c2cccs2)nc1CN(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H16ClFN2OS/c1-11-15(20-17(22-11)16-7-4-8-23-16)10-21(2)9-12-13(18)5-3-6-14(12)19/h3-8H,9-10H2,1-2H3
InChIKeyIDVNGHNLRQACEM-UHFFFAOYSA-N
MW350.85 g/mol
LogP5.14
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine

1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine (PubChem CID 18144723) has the molecular formula C17H16ClFN2OS and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
PubChem CID18144723
Molecular FormulaC17H16ClFN2OS
Molecular Weight350.85 g/mol
Exact Mass350.07
IUPAC Name1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
SMILESCc1oc(-c2cccs2)nc1CN(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H16ClFN2OS/c1-11-15(20-17(22-11)16-7-4-8-23-16)10-21(2)9-12-13(18)5-3-6-14(12)19/h3-8H,9-10H2,1-2H3
InChIKeyIDVNGHNLRQACEM-UHFFFAOYSA-N
XLogP5.14
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.85
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine (CID 18144723) is 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine is Cc1oc(-c2cccs2)nc1CN(C)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine?
The InChIKey is IDVNGHNLRQACEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2OS/c1-11-15(20-17(22-11)16-7-4-8-23-16)10-21(2)9-12-13(18)5-3-6-14(12)19/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine?
1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine has a molecular weight of 350.85 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine is sourced from PubChem (CID 18144723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).