[3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine

C19H18ClF3N4O — CID 58243753

IUPAC[3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine
SMILESCn1c(-c2ccc(CN)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C19H18ClF3N4O/c1-19(2,28-16-14(22)7-11(21)8-15(16)23)18-26-25-17(27(18)3)12-5-4-10(9-24)6-13(12)20/h4-8H,9,24H2,1-3H3
InChIKeyFSGLCEXKXBTYPK-UHFFFAOYSA-N
MW410.83 g/mol
LogP4.33
Rot. Bonds5

About [3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine

[3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine (PubChem CID 58243753) has the molecular formula C19H18ClF3N4O and a molecular weight of 410.83 g/mol. Its IUPAC name is [3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine
PubChem CID58243753
Molecular FormulaC19H18ClF3N4O
Molecular Weight410.83 g/mol
Exact Mass410.11
IUPAC Name[3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine
SMILESCn1c(-c2ccc(CN)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C19H18ClF3N4O/c1-19(2,28-16-14(22)7-11(21)8-15(16)23)18-26-25-17(27(18)3)12-5-4-10(9-24)6-13(12)20/h4-8H,9,24H2,1-3H3
InChIKeyFSGLCEXKXBTYPK-UHFFFAOYSA-N
XLogP4.33
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine (CID 58243753) is [3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine is Cn1c(-c2ccc(CN)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of [3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine?
The InChIKey is FSGLCEXKXBTYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O/c1-19(2,28-16-14(22)7-11(21)8-15(16)23)18-26-25-17(27(18)3)12-5-4-10(9-24)6-13(12)20/h4-8H,9,24H2,1-3H3.
What are the key properties of [3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine?
[3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine has a molecular weight of 410.83 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 58243753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).