N'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine

C22H39FN2 — CID 10337972

IUPACN'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine
SMILESCCCCCCCCCCCCNCCCC(N)c1ccc(F)cc1
InChIInChI=1S/C22H39FN2/c1-2-3-4-5-6-7-8-9-10-11-18-25-19-12-13-22(24)20-14-16-21(23)17-15-20/h14-17,22,25H,2-13,18-19,24H2,1H3
InChIKeyCOOHEBYPMILHLA-UHFFFAOYSA-N
MW350.57 g/mol
LogP6.12
Rot. Bonds16

About N'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine

N'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine (PubChem CID 10337972) has the molecular formula C22H39FN2 and a molecular weight of 350.57 g/mol. Its IUPAC name is N'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine
PubChem CID10337972
Molecular FormulaC22H39FN2
Molecular Weight350.57 g/mol
Exact Mass350.31
IUPAC NameN'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine
SMILESCCCCCCCCCCCCNCCCC(N)c1ccc(F)cc1
InChIInChI=1S/C22H39FN2/c1-2-3-4-5-6-7-8-9-10-11-18-25-19-12-13-22(24)20-14-16-21(23)17-15-20/h14-17,22,25H,2-13,18-19,24H2,1H3
InChIKeyCOOHEBYPMILHLA-UHFFFAOYSA-N
XLogP6.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine?
The IUPAC name of N'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine (CID 10337972) is N'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine.
What is the SMILES notation for N'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine?
The canonical SMILES for N'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine is CCCCCCCCCCCCNCCCC(N)c1ccc(F)cc1.
What is the InChIKey of N'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine?
The InChIKey is COOHEBYPMILHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39FN2/c1-2-3-4-5-6-7-8-9-10-11-18-25-19-12-13-22(24)20-14-16-21(23)17-15-20/h14-17,22,25H,2-13,18-19,24H2,1H3.
What are the key properties of N'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine?
N'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine has a molecular weight of 350.57 g/mol, XLogP of 6.12, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-dodecyl-1-(4-fluorophenyl)butane-1,4-diamine is sourced from PubChem (CID 10337972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).