N'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine

C9H17FN2 — CID 174289613

IUPACN'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine
SMILESC/C=C(\C=C(\C)CF)NCCN
InChIInChI=1S/C9H17FN2/c1-3-9(12-5-4-11)6-8(2)7-10/h3,6,12H,4-5,7,11H2,1-2H3/b8-6-,9-3+
InChIKeyCMNXQOUBAVLHPJ-FTYJLKAESA-N
MW172.25 g/mol
LogP1.35
Rot. Bonds5

About N'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine

N'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine (PubChem CID 174289613) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is N'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine
PubChem CID174289613
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC NameN'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine
SMILESC/C=C(\C=C(\C)CF)NCCN
InChIInChI=1S/C9H17FN2/c1-3-9(12-5-4-11)6-8(2)7-10/h3,6,12H,4-5,7,11H2,1-2H3/b8-6-,9-3+
InChIKeyCMNXQOUBAVLHPJ-FTYJLKAESA-N
XLogP1.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
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 N'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine?
The IUPAC name of N'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine (CID 174289613) is N'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine is C/C=C(\C=C(\C)CF)NCCN.
What is the InChIKey of N'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine?
The InChIKey is CMNXQOUBAVLHPJ-FTYJLKAESA-N. The full InChI is InChI=1S/C9H17FN2/c1-3-9(12-5-4-11)6-8(2)7-10/h3,6,12H,4-5,7,11H2,1-2H3/b8-6-,9-3+.
What are the key properties of N'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine?
N'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine has a molecular weight of 172.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E,4Z)-6-fluoro-5-methylhexa-2,4-dien-3-yl]ethane-1,2-diamine is sourced from PubChem (CID 174289613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).