N-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine

C13H24FN — CID 91247243

IUPACN-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine
SMILESCCC(C)C/C(=N/CC=C(C)F)C(C)C
InChIInChI=1S/C13H24FN/c1-6-11(4)9-13(10(2)3)15-8-7-12(5)14/h7,10-11H,6,8-9H2,1-5H3/b12-7?,15-13-
InChIKeyLGCSBHWOGDLLAF-OZVDLECJSA-N
MW213.34 g/mol
LogP4.39
Rot. Bonds6

About N-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine

N-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine (PubChem CID 91247243) has the molecular formula C13H24FN and a molecular weight of 213.34 g/mol. Its IUPAC name is N-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine.

Molecular Properties

Compound NameN-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine
PubChem CID91247243
Molecular FormulaC13H24FN
Molecular Weight213.34 g/mol
Exact Mass213.19
IUPAC NameN-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine
SMILESCCC(C)C/C(=N/CC=C(C)F)C(C)C
InChIInChI=1S/C13H24FN/c1-6-11(4)9-13(10(2)3)15-8-7-12(5)14/h7,10-11H,6,8-9H2,1-5H3/b12-7?,15-13-
InChIKeyLGCSBHWOGDLLAF-OZVDLECJSA-N
XLogP4.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-prop-2-enylheptan-3-imine
CID 23566326
(4S)-4-methyl-N-prop-2-enylheptan-3-imine
CID 59040090
ethane;4-methyl-N-prop-2-enylheptan-3-imine
CID 141967088
ethane;5-methyl-N-prop-2-enyloctan-4-imine
CID 141971121
5-methyl-N-prop-2-enyloctan-4-imine
CID 141971122

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine?
The IUPAC name of N-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine (CID 91247243) is N-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine.
What is the SMILES notation for N-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine?
The canonical SMILES for N-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine is CCC(C)C/C(=N/CC=C(C)F)C(C)C.
What is the InChIKey of N-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine?
The InChIKey is LGCSBHWOGDLLAF-OZVDLECJSA-N. The full InChI is InChI=1S/C13H24FN/c1-6-11(4)9-13(10(2)3)15-8-7-12(5)14/h7,10-11H,6,8-9H2,1-5H3/b12-7?,15-13-.
What are the key properties of N-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine?
N-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine has a molecular weight of 213.34 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorobut-2-enyl)-2,5-dimethylheptan-3-imine is sourced from PubChem (CID 91247243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).