N-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine

C13H17F3N2 — CID 59350950

IUPACN-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine
SMILESCC(C)(C)C/C(=N\NC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H17F3N2/c1-12(2,3)9-11(17-18-13(14,15)16)10-7-5-4-6-8-10/h4-8,18H,9H2,1-3H3/b17-11+
InChIKeyNHZJKOFCCLUITP-GZTJUZNOSA-N
MW258.29 g/mol
LogP3.94
Rot. Bonds3

About N-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine

N-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine (PubChem CID 59350950) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is N-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine.

Molecular Properties

Compound NameN-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine
PubChem CID59350950
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC NameN-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine
SMILESCC(C)(C)C/C(=N\NC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H17F3N2/c1-12(2,3)9-11(17-18-13(14,15)16)10-7-5-4-6-8-10/h4-8,18H,9H2,1-3H3/b17-11+
InChIKeyNHZJKOFCCLUITP-GZTJUZNOSA-N
XLogP3.94
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine?
The IUPAC name of N-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine (CID 59350950) is N-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine.
What is the SMILES notation for N-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine?
The canonical SMILES for N-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine is CC(C)(C)C/C(=N\NC(F)(F)F)c1ccccc1.
What is the InChIKey of N-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine?
The InChIKey is NHZJKOFCCLUITP-GZTJUZNOSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-12(2,3)9-11(17-18-13(14,15)16)10-7-5-4-6-8-10/h4-8,18H,9H2,1-3H3/b17-11+.
What are the key properties of N-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine?
N-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine has a molecular weight of 258.29 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,3-dimethyl-1-phenylbutylidene)amino]-1,1,1-trifluoromethanamine is sourced from PubChem (CID 59350950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).