N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine

C12H20FNO — CID 145018088

IUPACN-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine
SMILESC=CCNCCO/C(=C/C=C(\C)F)CC
InChIInChI=1S/C12H20FNO/c1-4-8-14-9-10-15-12(5-2)7-6-11(3)13/h4,6-7,14H,1,5,8-10H2,2-3H3/b11-6+,12-7+
InChIKeyBSCIGEDSGZNOBH-GNXRPPCSSA-N
MW213.30 g/mol
LogP2.95
Rot. Bonds8

About N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine

N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine (PubChem CID 145018088) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine
PubChem CID145018088
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC NameN-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine
SMILESC=CCNCCO/C(=C/C=C(\C)F)CC
InChIInChI=1S/C12H20FNO/c1-4-8-14-9-10-15-12(5-2)7-6-11(3)13/h4,6-7,14H,1,5,8-10H2,2-3H3/b11-6+,12-7+
InChIKeyBSCIGEDSGZNOBH-GNXRPPCSSA-N
XLogP2.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-(2-ethoxypropyl)-2-fluoropenta-2,4-dien-1-amine
CID 137438950
4-fluoro-N-methyl-2-propoxycyclohexa-2,4-dien-1-amine
CID 174310276
(Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine
CID 143135335
N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine
CID 143503054
2-cyclohexa-1,3-dien-1-yloxy-N-methylethanamine
CID 17920106
N-(2-hexa-2,4-dien-2-yloxyethyl)propan-1-amine
CID 123924894
ethane;(Z)-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]-2-methoxybut-2-en-1-amine
CID 143135334
(3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine
CID 143334986
6-ethyl-5-[(Z)-prop-1-enyl]-3,4-dihydro-2H-1,4-oxazine
CID 144276838
ethane;5-ethenyl-6-ethyl-3,4-dihydro-2H-1,4-oxazine
CID 144276844
ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine
CID 156637556
(2Z)-2-(2-aminoethoxy)-N-methylpenta-2,4-dien-1-amine
CID 164059421

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine (CID 145018088) is N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine is C=CCNCCO/C(=C/C=C(\C)F)CC.
What is the InChIKey of N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine?
The InChIKey is BSCIGEDSGZNOBH-GNXRPPCSSA-N. The full InChI is InChI=1S/C12H20FNO/c1-4-8-14-9-10-15-12(5-2)7-6-11(3)13/h4,6-7,14H,1,5,8-10H2,2-3H3/b11-6+,12-7+.
What are the key properties of N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine?
N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine has a molecular weight of 213.30 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine is sourced from PubChem (CID 145018088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).