4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine

C12H23FN2 — CID 145203204

IUPAC4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine
SMILESC=C(N)C(C)(C)C(=C)NCCC(C)(C)F
InChIInChI=1S/C12H23FN2/c1-9(14)12(5,6)10(2)15-8-7-11(3,4)13/h15H,1-2,7-8,14H2,3-6H3
InChIKeyXKPMFKRHTSWVSL-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.73
Rot. Bonds6

About 4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine

4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine (PubChem CID 145203204) has the molecular formula C12H23FN2 and a molecular weight of 214.33 g/mol. Its IUPAC name is 4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine
PubChem CID145203204
Molecular FormulaC12H23FN2
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Name4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine
SMILESC=C(N)C(C)(C)C(=C)NCCC(C)(C)F
InChIInChI=1S/C12H23FN2/c1-9(14)12(5,6)10(2)15-8-7-11(3,4)13/h15H,1-2,7-8,14H2,3-6H3
InChIKeyXKPMFKRHTSWVSL-UHFFFAOYSA-N
XLogP2.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine (CID 145203204) is 4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine is C=C(N)C(C)(C)C(=C)NCCC(C)(C)F.
What is the InChIKey of 4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine?
The InChIKey is XKPMFKRHTSWVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2/c1-9(14)12(5,6)10(2)15-8-7-11(3,4)13/h15H,1-2,7-8,14H2,3-6H3.
What are the key properties of 4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine?
4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine has a molecular weight of 214.33 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-3-methylbutyl)-3,3-dimethylpenta-1,4-diene-2,4-diamine is sourced from PubChem (CID 145203204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).