(1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine

C10H17FN2 — CID 167120722

IUPAC(1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine
SMILESC=CN(/C=C(/F)C(=C)NC)C(C)C
InChIInChI=1S/C10H17FN2/c1-6-13(8(2)3)7-10(11)9(4)12-5/h6-8,12H,1,4H2,2-3,5H3/b10-7+
InChIKeyPIVKZWOGJXEWPT-JXMROGBWSA-N
MW184.26 g/mol
LogP2.38
Rot. Bonds5

About (1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine

(1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine (PubChem CID 167120722) has the molecular formula C10H17FN2 and a molecular weight of 184.26 g/mol. Its IUPAC name is (1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine
PubChem CID167120722
Molecular FormulaC10H17FN2
Molecular Weight184.26 g/mol
Exact Mass184.14
IUPAC Name(1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine
SMILESC=CN(/C=C(/F)C(=C)NC)C(C)C
InChIInChI=1S/C10H17FN2/c1-6-13(8(2)3)7-10(11)9(4)12-5/h6-8,12H,1,4H2,2-3,5H3/b10-7+
InChIKeyPIVKZWOGJXEWPT-JXMROGBWSA-N
XLogP2.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine?
The IUPAC name of (1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine (CID 167120722) is (1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine?
The canonical SMILES for (1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine is C=CN(/C=C(/F)C(=C)NC)C(C)C.
What is the InChIKey of (1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine?
The InChIKey is PIVKZWOGJXEWPT-JXMROGBWSA-N. The full InChI is InChI=1S/C10H17FN2/c1-6-13(8(2)3)7-10(11)9(4)12-5/h6-8,12H,1,4H2,2-3,5H3/b10-7+.
What are the key properties of (1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine?
(1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine has a molecular weight of 184.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-N-ethenyl-2-fluoro-3-N-methyl-1-N-propan-2-ylbuta-1,3-diene-1,3-diamine is sourced from PubChem (CID 167120722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).