2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile

C14H13ClFN3S — CID 56793235

IUPAC2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile
SMILESCc1ncc(CN(C)C(C#N)c2c(F)cccc2Cl)s1
InChIInChI=1S/C14H13ClFN3S/c1-9-18-7-10(20-9)8-19(2)13(6-17)14-11(15)4-3-5-12(14)16/h3-5,7,13H,8H2,1-2H3
InChIKeyMNNDDSWKXHZYPN-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.94
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile

2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile (PubChem CID 56793235) has the molecular formula C14H13ClFN3S and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile
PubChem CID56793235
Molecular FormulaC14H13ClFN3S
Molecular Weight309.80 g/mol
Exact Mass309.05
IUPAC Name2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile
SMILESCc1ncc(CN(C)C(C#N)c2c(F)cccc2Cl)s1
InChIInChI=1S/C14H13ClFN3S/c1-9-18-7-10(20-9)8-19(2)13(6-17)14-11(15)4-3-5-12(14)16/h3-5,7,13H,8H2,1-2H3
InChIKeyMNNDDSWKXHZYPN-UHFFFAOYSA-N
XLogP3.94
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile (CID 56793235) is 2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile is Cc1ncc(CN(C)C(C#N)c2c(F)cccc2Cl)s1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile?
The InChIKey is MNNDDSWKXHZYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3S/c1-9-18-7-10(20-9)8-19(2)13(6-17)14-11(15)4-3-5-12(14)16/h3-5,7,13H,8H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile?
2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile has a molecular weight of 309.80 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetonitrile is sourced from PubChem (CID 56793235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).