N-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine

C20H38FN — CID 163711683

IUPACN-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine
SMILESCCC(NF)C1CC/C1=C/C(C)C(C)[C@@H](C)C(C)[C@@H](C)CC
InChIInChI=1S/C20H38FN/c1-8-13(3)15(5)17(7)16(6)14(4)12-18-10-11-19(18)20(9-2)22-21/h12-17,19-20,22H,8-11H2,1-7H3/b18-12-/t13-,14?,15?,16?,17-,19?,20?/m0/s1
InChIKeyKJUKOEJFFUFKLQ-BAAINJKNSA-N
MW311.53 g/mol
LogP6.17
Rot. Bonds9

About N-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine

N-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine (PubChem CID 163711683) has the molecular formula C20H38FN and a molecular weight of 311.53 g/mol. Its IUPAC name is N-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine.

Molecular Properties

Compound NameN-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine
PubChem CID163711683
Molecular FormulaC20H38FN
Molecular Weight311.53 g/mol
Exact Mass311.30
IUPAC NameN-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine
SMILESCCC(NF)C1CC/C1=C/C(C)C(C)[C@@H](C)C(C)[C@@H](C)CC
InChIInChI=1S/C20H38FN/c1-8-13(3)15(5)17(7)16(6)14(4)12-18-10-11-19(18)20(9-2)22-21/h12-17,19-20,22H,8-11H2,1-7H3/b18-12-/t13-,14?,15?,16?,17-,19?,20?/m0/s1
InChIKeyKJUKOEJFFUFKLQ-BAAINJKNSA-N
XLogP6.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine?
The IUPAC name of N-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine (CID 163711683) is N-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine.
What is the SMILES notation for N-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine?
The canonical SMILES for N-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine is CCC(NF)C1CC/C1=C/C(C)C(C)[C@@H](C)C(C)[C@@H](C)CC.
What is the InChIKey of N-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine?
The InChIKey is KJUKOEJFFUFKLQ-BAAINJKNSA-N. The full InChI is InChI=1S/C20H38FN/c1-8-13(3)15(5)17(7)16(6)14(4)12-18-10-11-19(18)20(9-2)22-21/h12-17,19-20,22H,8-11H2,1-7H3/b18-12-/t13-,14?,15?,16?,17-,19?,20?/m0/s1.
What are the key properties of N-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine?
N-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine has a molecular weight of 311.53 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-1-[(2Z)-2-[(4S,6S)-2,3,4,5,6-pentamethyloctylidene]cyclobutyl]propan-1-amine is sourced from PubChem (CID 163711683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).