tert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate

C19H27FN2O2 — CID 123456374

IUPACtert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate
SMILESCCC(C)/C(=N\C)C(Cc1cccc(F)c1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27FN2O2/c1-7-13(2)17(21-6)16(22-18(23)24-19(3,4)5)12-14-9-8-10-15(20)11-14/h8-11,13H,7,12H2,1-6H3/b21-17+,22-16?
InChIKeyHORDQJOZQPFHCK-JTEUACQKSA-N
MW334.44 g/mol
LogP4.86
Rot. Bonds5

About tert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate

tert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate (PubChem CID 123456374) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is tert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate
PubChem CID123456374
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Nametert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate
SMILESCCC(C)/C(=N\C)C(Cc1cccc(F)c1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27FN2O2/c1-7-13(2)17(21-6)16(22-18(23)24-19(3,4)5)12-14-9-8-10-15(20)11-14/h8-11,13H,7,12H2,1-6H3/b21-17+,22-16?
InChIKeyHORDQJOZQPFHCK-JTEUACQKSA-N
XLogP4.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate?
The IUPAC name of tert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate (CID 123456374) is tert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate is CCC(C)/C(=N\C)C(Cc1cccc(F)c1)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate?
The InChIKey is HORDQJOZQPFHCK-JTEUACQKSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-7-13(2)17(21-6)16(22-18(23)24-19(3,4)5)12-14-9-8-10-15(20)11-14/h8-11,13H,7,12H2,1-6H3/b21-17+,22-16?.
What are the key properties of tert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate?
tert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate has a molecular weight of 334.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-fluorophenyl)-4-methyl-3-methyliminohexan-2-ylidene]carbamate is sourced from PubChem (CID 123456374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).