(3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine

C12H20FNO — CID 143588785

IUPAC(3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine
SMILESC=C/C(F)=C(\C=C/C)N(C)CCOCC
InChIInChI=1S/C12H20FNO/c1-5-8-12(11(13)6-2)14(4)9-10-15-7-3/h5-6,8H,2,7,9-10H2,1,3-4H3/b8-5-,12-11-
InChIKeyPNNVBAHSSVXRFB-RVLDWYSYSA-N
MW213.30 g/mol
LogP2.90
Rot. Bonds7

About (3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine

(3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine (PubChem CID 143588785) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is (3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine
PubChem CID143588785
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name(3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine
SMILESC=C/C(F)=C(\C=C/C)N(C)CCOCC
InChIInChI=1S/C12H20FNO/c1-5-8-12(11(13)6-2)14(4)9-10-15-7-3/h5-6,8H,2,7,9-10H2,1,3-4H3/b8-5-,12-11-
InChIKeyPNNVBAHSSVXRFB-RVLDWYSYSA-N
XLogP2.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 123587571
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CID 135170053
4-[(3E)-3-fluoropenta-1,3-dien-2-yl]morpholine
CID 143431081
4-[(3E)-penta-1,3-dien-3-yl]morpholine
CID 22149528
5-[(1Z)-buta-1,3-dienyl]-6-methyl-4-propan-2-yl-2,3-dihydro-1,4-oxazine
CID 89468903
5-[(1Z)-buta-1,3-dienyl]-4,6-dimethyl-2,3-dihydro-1,4-oxazine
CID 89518301
4-[(3Z)-penta-1,3-dien-2-yl]morpholine
CID 90153979
4-Hexa-2,4-dien-3-ylmorpholine
CID 90725635
4-Penta-1,3-dien-3-ylmorpholine
CID 91309706
(3E)-N-(2-methoxyethyl)-N-methylpenta-1,3-dien-3-amine
CID 117985759
N,N-bis(2-methoxyethyl)hexa-2,4,5-trien-3-amine
CID 123221093
4-Penta-1,3-dien-2-ylmorpholine
CID 123223171

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine?
The IUPAC name of (3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine (CID 143588785) is (3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine?
The canonical SMILES for (3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine is C=C/C(F)=C(\C=C/C)N(C)CCOCC.
What is the InChIKey of (3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine?
The InChIKey is PNNVBAHSSVXRFB-RVLDWYSYSA-N. The full InChI is InChI=1S/C12H20FNO/c1-5-8-12(11(13)6-2)14(4)9-10-15-7-3/h5-6,8H,2,7,9-10H2,1,3-4H3/b8-5-,12-11-.
What are the key properties of (3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine?
(3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine has a molecular weight of 213.30 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-N-(2-ethoxyethyl)-3-fluoro-N-methylhepta-1,3,5-trien-4-amine is sourced from PubChem (CID 143588785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).