N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C18H25F3N2 — CID 129274657

IUPACN'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(C(C)(C2CC2)C(F)(F)F)cc1C
InChIInChI=1S/C18H25F3N2/c1-6-23(5)11-22-16-10-12(2)15(9-13(16)3)17(4,14-7-8-14)18(19,20)21/h9-11,14H,6-8H2,1-5H3/b22-11+
InChIKeyVRRUKOFEMVPIQR-SSDVNMTOSA-N
MW326.41 g/mol
LogP5.14
Rot. Bonds5

About N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 129274657) has the molecular formula C18H25F3N2 and a molecular weight of 326.41 g/mol. Its IUPAC name is N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID129274657
Molecular FormulaC18H25F3N2
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC NameN'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(C(C)(C2CC2)C(F)(F)F)cc1C
InChIInChI=1S/C18H25F3N2/c1-6-23(5)11-22-16-10-12(2)15(9-13(16)3)17(4,14-7-8-14)18(19,20)21/h9-11,14H,6-8H2,1-5H3/b22-11+
InChIKeyVRRUKOFEMVPIQR-SSDVNMTOSA-N
XLogP5.14
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 129274657) is N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(C(C)(C2CC2)C(F)(F)F)cc1C.
What is the InChIKey of N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is VRRUKOFEMVPIQR-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H25F3N2/c1-6-23(5)11-22-16-10-12(2)15(9-13(16)3)17(4,14-7-8-14)18(19,20)21/h9-11,14H,6-8H2,1-5H3/b22-11+.
What are the key properties of N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 326.41 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 129274657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).