N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine

C12H22FNO — CID 143503054

IUPACN-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine
SMILESCCCNCCO/C(C)=C/C=C(/F)CC
InChIInChI=1S/C12H22FNO/c1-4-8-14-9-10-15-11(3)6-7-12(13)5-2/h6-7,14H,4-5,8-10H2,1-3H3/b11-6+,12-7+
InChIKeyLREVHEKQJRURKA-GNXRPPCSSA-N
MW215.31 g/mol
LogP3.17
Rot. Bonds8

About N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine

N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine (PubChem CID 143503054) has the molecular formula C12H22FNO and a molecular weight of 215.31 g/mol. Its IUPAC name is N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine
PubChem CID143503054
Molecular FormulaC12H22FNO
Molecular Weight215.31 g/mol
Exact Mass215.17
IUPAC NameN-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine
SMILESCCCNCCO/C(C)=C/C=C(/F)CC
InChIInChI=1S/C12H22FNO/c1-4-8-14-9-10-15-11(3)6-7-12(13)5-2/h6-7,14H,4-5,8-10H2,1-3H3/b11-6+,12-7+
InChIKeyLREVHEKQJRURKA-GNXRPPCSSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.31
LogP ≤ 53.17
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine
CID 139566315
6-Ethyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine
CID 146538348
4-fluoro-N-methyl-2-propoxycyclohexa-2,4-dien-1-amine
CID 174310276
(E)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pent-3-en-1-amine
CID 116034155
N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine
CID 145018088
N-(2,3-dihydrofuran-5-ylmethyl)propan-1-amine
CID 102651560
N-(2-hexa-2,4-dien-2-yloxyethyl)propan-1-amine
CID 123924894
(Z)-N-methyl-2-[3-(methylamino)propoxy]pent-2-en-1-amine
CID 126663258
2-[(E)-1-(4-ethyl-2,5-dihydro-1H-pyrrol-3-yl)prop-1-en-2-yl]oxy-N-methylethanamine
CID 145533086
ethane;7-methyl-6-[(1Z)-2-methylbuta-1,3-dienyl]-2,3,4,5-tetrahydro-1,4-oxazepine
CID 156637556
N-(2-methoxyethyl)hexa-3,5-dien-1-amine
CID 79599327
N-(2-methoxyethyl)-4,6-dimethylhepta-3,5-dien-1-amine
CID 79607141

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine?
The IUPAC name of N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine (CID 143503054) is N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine.
What is the SMILES notation for N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine?
The canonical SMILES for N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine is CCCNCCO/C(C)=C/C=C(/F)CC.
What is the InChIKey of N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine?
The InChIKey is LREVHEKQJRURKA-GNXRPPCSSA-N. The full InChI is InChI=1S/C12H22FNO/c1-4-8-14-9-10-15-11(3)6-7-12(13)5-2/h6-7,14H,4-5,8-10H2,1-3H3/b11-6+,12-7+.
What are the key properties of N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine?
N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine has a molecular weight of 215.31 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine is sourced from PubChem (CID 143503054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).