N-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine

C21H26FN — CID 135031941

IUPACN-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine
SMILESCN(CC(=CF)c1ccc(C(C)(C)C)cc1)Cc1ccccc1
InChIInChI=1S/C21H26FN/c1-21(2,3)20-12-10-18(11-13-20)19(14-22)16-23(4)15-17-8-6-5-7-9-17/h5-14H,15-16H2,1-4H3
InChIKeyWGTTXVFGZCFELR-UHFFFAOYSA-N
MW311.44 g/mol
LogP5.43
Rot. Bonds5

About N-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine

N-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine (PubChem CID 135031941) has the molecular formula C21H26FN and a molecular weight of 311.44 g/mol. Its IUPAC name is N-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine
PubChem CID135031941
Molecular FormulaC21H26FN
Molecular Weight311.44 g/mol
Exact Mass311.20
IUPAC NameN-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine
SMILESCN(CC(=CF)c1ccc(C(C)(C)C)cc1)Cc1ccccc1
InChIInChI=1S/C21H26FN/c1-21(2,3)20-12-10-18(11-13-20)19(14-22)16-23(4)15-17-8-6-5-7-9-17/h5-14H,15-16H2,1-4H3
InChIKeyWGTTXVFGZCFELR-UHFFFAOYSA-N
XLogP5.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.44
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine?
The IUPAC name of N-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine (CID 135031941) is N-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine.
What is the SMILES notation for N-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine?
The canonical SMILES for N-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine is CN(CC(=CF)c1ccc(C(C)(C)C)cc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine?
The InChIKey is WGTTXVFGZCFELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN/c1-21(2,3)20-12-10-18(11-13-20)19(14-22)16-23(4)15-17-8-6-5-7-9-17/h5-14H,15-16H2,1-4H3.
What are the key properties of N-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine?
N-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine has a molecular weight of 311.44 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-tert-butylphenyl)-3-fluoro-N-methylprop-2-en-1-amine is sourced from PubChem (CID 135031941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).