[[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate

C18H30FNO2 — CID 170173459

IUPAC[[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate
SMILESCCC(C)(C)C1CCC(=NOC(=O)C2(F)CCCCC2)CC1
InChIInChI=1S/C18H30FNO2/c1-4-17(2,3)14-8-10-15(11-9-14)20-22-16(21)18(19)12-6-5-7-13-18/h14H,4-13H2,1-3H3/b20-15-
InChIKeyBWPJRCREFRDYHP-HKWRFOASSA-N
MW311.44 g/mol
LogP5.18
Rot. Bonds4

About [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate

[[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate (PubChem CID 170173459) has the molecular formula C18H30FNO2 and a molecular weight of 311.44 g/mol. Its IUPAC name is [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Name[[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate
PubChem CID170173459
Molecular FormulaC18H30FNO2
Molecular Weight311.44 g/mol
Exact Mass311.23
IUPAC Name[[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate
SMILESCCC(C)(C)C1CCC(=NOC(=O)C2(F)CCCCC2)CC1
InChIInChI=1S/C18H30FNO2/c1-4-17(2,3)14-8-10-15(11-9-14)20-22-16(21)18(19)12-6-5-7-13-18/h14H,4-13H2,1-3H3/b20-15-
InChIKeyBWPJRCREFRDYHP-HKWRFOASSA-N
XLogP5.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate?
The IUPAC name of [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate (CID 170173459) is [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate.
What is the SMILES notation for [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate?
The canonical SMILES for [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate is CCC(C)(C)C1CCC(=NOC(=O)C2(F)CCCCC2)CC1.
What is the InChIKey of [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate?
The InChIKey is BWPJRCREFRDYHP-HKWRFOASSA-N. The full InChI is InChI=1S/C18H30FNO2/c1-4-17(2,3)14-8-10-15(11-9-14)20-22-16(21)18(19)12-6-5-7-13-18/h14H,4-13H2,1-3H3/b20-15-.
What are the key properties of [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate?
[[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate has a molecular weight of 311.44 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-methylbutan-2-yl)cyclohexylidene]amino] 1-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 170173459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).