1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one

C20H28FNO — CID 143970551

IUPAC1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one
SMILESCC(=O)/C(=N\C1(C)CCC(C(C)(C)C)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H28FNO/c1-14(23)18(15-6-8-17(21)9-7-15)22-20(5)12-10-16(11-13-20)19(2,3)4/h6-9,16H,10-13H2,1-5H3/b22-18+
InChIKeyGTLDFFBZUAANQT-RELWKKBWSA-N
MW317.45 g/mol
LogP5.20
Rot. Bonds3

About 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one

1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one (PubChem CID 143970551) has the molecular formula C20H28FNO and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one
PubChem CID143970551
Molecular FormulaC20H28FNO
Molecular Weight317.45 g/mol
Exact Mass317.22
IUPAC Name1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one
SMILESCC(=O)/C(=N\C1(C)CCC(C(C)(C)C)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H28FNO/c1-14(23)18(15-6-8-17(21)9-7-15)22-20(5)12-10-16(11-13-20)19(2,3)4/h6-9,16H,10-13H2,1-5H3/b22-18+
InChIKeyGTLDFFBZUAANQT-RELWKKBWSA-N
XLogP5.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one?
The IUPAC name of 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one (CID 143970551) is 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one is CC(=O)/C(=N\C1(C)CCC(C(C)(C)C)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one?
The InChIKey is GTLDFFBZUAANQT-RELWKKBWSA-N. The full InChI is InChI=1S/C20H28FNO/c1-14(23)18(15-6-8-17(21)9-7-15)22-20(5)12-10-16(11-13-20)19(2,3)4/h6-9,16H,10-13H2,1-5H3/b22-18+.
What are the key properties of 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one?
1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one has a molecular weight of 317.45 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 143970551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).