(3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine

C9H14FNO — CID 144626552

IUPAC(3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C)N(F)CC)OC
InChIInChI=1S/C9H14FNO/c1-5-11(10)8(2)6-7-9(3)12-4/h6-7H,2-3,5H2,1,4H3/b7-6-
InChIKeyVEUJJTJLVUYSLJ-SREVYHEPSA-N
MW171.21 g/mol
LogP2.42
Rot. Bonds5

About (3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine

(3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine (PubChem CID 144626552) has the molecular formula C9H14FNO and a molecular weight of 171.21 g/mol. Its IUPAC name is (3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine
PubChem CID144626552
Molecular FormulaC9H14FNO
Molecular Weight171.21 g/mol
Exact Mass171.11
IUPAC Name(3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C)N(F)CC)OC
InChIInChI=1S/C9H14FNO/c1-5-11(10)8(2)6-7-9(3)12-4/h6-7H,2-3,5H2,1,4H3/b7-6-
InChIKeyVEUJJTJLVUYSLJ-SREVYHEPSA-N
XLogP2.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine
CID 155717956
(2E)-N-ethenyl-4-methoxy-N-methylpenta-2,4-dien-2-amine
CID 126583845
(2E)-4-methoxy-N-methyl-N-prop-1-en-2-ylpenta-2,4-dien-2-amine
CID 139523115
(3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine
CID 143398990
ethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine
CID 143503839
ethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine
CID 143503844
N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 143767738
ethane;(3Z)-5-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine
CID 144109374
(3E)-N-ethyl-5-methoxyhexa-1,3,5-trien-3-amine
CID 156737688
(2E,4E)-N-ethyl-5-methoxy-N-methylhepta-2,4,6-trien-2-amine
CID 167310825
(3Z)-5-methoxy-N-methyl-N-prop-1-en-2-ylhexa-1,3,5-trien-2-amine
CID 169830246
(3Z,5Z)-N-ethyl-4-methoxy-N-propylhepta-1,3,5-trien-3-amine
CID 142162585

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine?
The IUPAC name of (3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine (CID 144626552) is (3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine is C=C(/C=C\C(=C)N(F)CC)OC.
What is the InChIKey of (3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine?
The InChIKey is VEUJJTJLVUYSLJ-SREVYHEPSA-N. The full InChI is InChI=1S/C9H14FNO/c1-5-11(10)8(2)6-7-9(3)12-4/h6-7H,2-3,5H2,1,4H3/b7-6-.
What are the key properties of (3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine?
(3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine has a molecular weight of 171.21 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 144626552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).