1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine

C17H26FN — CID 134316547

IUPAC1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine
SMILESC/C=C\C=C(/C)C1C=CC(C(CC)C(N)CF)=CC1
InChIInChI=1S/C17H26FN/c1-4-6-7-13(3)14-8-10-15(11-9-14)16(5-2)17(19)12-18/h4,6-8,10-11,14,16-17H,5,9,12,19H2,1-3H3/b6-4-,13-7+
InChIKeyKHVNOWUGXMZYEH-FMEHWCPISA-N
MW263.40 g/mol
LogP4.33
Rot. Bonds6

About 1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine

1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine (PubChem CID 134316547) has the molecular formula C17H26FN and a molecular weight of 263.40 g/mol. Its IUPAC name is 1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine
PubChem CID134316547
Molecular FormulaC17H26FN
Molecular Weight263.40 g/mol
Exact Mass263.20
IUPAC Name1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine
SMILESC/C=C\C=C(/C)C1C=CC(C(CC)C(N)CF)=CC1
InChIInChI=1S/C17H26FN/c1-4-6-7-13(3)14-8-10-15(11-9-14)16(5-2)17(19)12-18/h4,6-8,10-11,14,16-17H,5,9,12,19H2,1-3H3/b6-4-,13-7+
InChIKeyKHVNOWUGXMZYEH-FMEHWCPISA-N
XLogP4.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine?
The IUPAC name of 1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine (CID 134316547) is 1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine.
What is the SMILES notation for 1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine?
The canonical SMILES for 1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine is C/C=C\C=C(/C)C1C=CC(C(CC)C(N)CF)=CC1.
What is the InChIKey of 1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine?
The InChIKey is KHVNOWUGXMZYEH-FMEHWCPISA-N. The full InChI is InChI=1S/C17H26FN/c1-4-6-7-13(3)14-8-10-15(11-9-14)16(5-2)17(19)12-18/h4,6-8,10-11,14,16-17H,5,9,12,19H2,1-3H3/b6-4-,13-7+.
What are the key properties of 1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine?
1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine has a molecular weight of 263.40 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine is sourced from PubChem (CID 134316547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).