2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide

C14H18ClF3N2O — CID 103370987

IUPAC2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1cc(C(C)C)c(Cl)cc1C)C(F)(F)F
InChIInChI=1S/C14H18ClF3N2O/c1-7(2)9-5-12(8(3)4-11(9)15)21-6-10(13(19)20)14(16,17)18/h4-5,7,10H,6H2,1-3H3,(H3,19,20)
InChIKeyGGLIITMDEPHMCV-UHFFFAOYSA-N
MW322.76 g/mol
LogP4.27
Rot. Bonds5

About 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide

2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103370987) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103370987
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1cc(C(C)C)c(Cl)cc1C)C(F)(F)F
InChIInChI=1S/C14H18ClF3N2O/c1-7(2)9-5-12(8(3)4-11(9)15)21-6-10(13(19)20)14(16,17)18/h4-5,7,10H,6H2,1-3H3,(H3,19,20)
InChIKeyGGLIITMDEPHMCV-UHFFFAOYSA-N
XLogP4.27
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide (CID 103370987) is 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(COc1cc(C(C)C)c(Cl)cc1C)C(F)(F)F.
What is the InChIKey of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is GGLIITMDEPHMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O/c1-7(2)9-5-12(8(3)4-11(9)15)21-6-10(13(19)20)14(16,17)18/h4-5,7,10H,6H2,1-3H3,(H3,19,20).
What are the key properties of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 322.76 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).