2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine

C21H24F3N3O — CID 138632124

IUPAC2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine
SMILESCC1=CCCC(N)=C1COc1cc(C)c(-c2cc(C(F)(F)F)n(C)n2)cc1C
InChIInChI=1S/C21H24F3N3O/c1-12-6-5-7-17(25)16(12)11-28-19-9-13(2)15(8-14(19)3)18-10-20(21(22,23)24)27(4)26-18/h6,8-10H,5,7,11,25H2,1-4H3
InChIKeySTSOVJZBEGVRHA-UHFFFAOYSA-N
MW391.44 g/mol
LogP5.05
Rot. Bonds4

About 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine

2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine (PubChem CID 138632124) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine
PubChem CID138632124
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine
SMILESCC1=CCCC(N)=C1COc1cc(C)c(-c2cc(C(F)(F)F)n(C)n2)cc1C
InChIInChI=1S/C21H24F3N3O/c1-12-6-5-7-17(25)16(12)11-28-19-9-13(2)15(8-14(19)3)18-10-20(21(22,23)24)27(4)26-18/h6,8-10H,5,7,11,25H2,1-4H3
InChIKeySTSOVJZBEGVRHA-UHFFFAOYSA-N
XLogP5.05
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine (CID 138632124) is 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine is CC1=CCCC(N)=C1COc1cc(C)c(-c2cc(C(F)(F)F)n(C)n2)cc1C.
What is the InChIKey of 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is STSOVJZBEGVRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-12-6-5-7-17(25)16(12)11-28-19-9-13(2)15(8-14(19)3)18-10-20(21(22,23)24)27(4)26-18/h6,8-10H,5,7,11,25H2,1-4H3.
What are the key properties of 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine?
2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 391.44 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 138632124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).