3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine

C20H39F2N — CID 138530165

IUPAC3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine
SMILESC=C(NCC(C)C)C(F)(F)CCCCCCCCCCCCC
InChIInChI=1S/C20H39F2N/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(21,22)19(4)23-17-18(2)3/h18,23H,4-17H2,1-3H3
InChIKeyORLVZSZNCBJPCD-UHFFFAOYSA-N
MW331.54 g/mol
LogP7.08
Rot. Bonds16

About 3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine

3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine (PubChem CID 138530165) has the molecular formula C20H39F2N and a molecular weight of 331.54 g/mol. Its IUPAC name is 3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine.

Molecular Properties

Compound Name3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine
PubChem CID138530165
Molecular FormulaC20H39F2N
Molecular Weight331.54 g/mol
Exact Mass331.31
IUPAC Name3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine
SMILESC=C(NCC(C)C)C(F)(F)CCCCCCCCCCCCC
InChIInChI=1S/C20H39F2N/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(21,22)19(4)23-17-18(2)3/h18,23H,4-17H2,1-3H3
InChIKeyORLVZSZNCBJPCD-UHFFFAOYSA-N
XLogP7.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine?
The IUPAC name of 3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine (CID 138530165) is 3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine.
What is the SMILES notation for 3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine?
The canonical SMILES for 3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine is C=C(NCC(C)C)C(F)(F)CCCCCCCCCCCCC.
What is the InChIKey of 3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine?
The InChIKey is ORLVZSZNCBJPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39F2N/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(21,22)19(4)23-17-18(2)3/h18,23H,4-17H2,1-3H3.
What are the key properties of 3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine?
3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine has a molecular weight of 331.54 g/mol, XLogP of 7.08, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-(2-methylpropyl)hexadec-1-en-2-amine is sourced from PubChem (CID 138530165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).