(E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine

C13H20FN — CID 143135338

IUPAC(E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine
SMILESC/C=C(\CC)CNCC1=C(F)CCC=C1
InChIInChI=1S/C13H20FN/c1-3-11(4-2)9-15-10-12-7-5-6-8-13(12)14/h3,5,7,15H,4,6,8-10H2,1-2H3/b11-3+
InChIKeyYUPBCQUGUGRZBW-QDEBKDIKSA-N
MW209.31 g/mol
LogP3.51
Rot. Bonds5

About (E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine

(E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine (PubChem CID 143135338) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is (E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine
PubChem CID143135338
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name(E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine
SMILESC/C=C(\CC)CNCC1=C(F)CCC=C1
InChIInChI=1S/C13H20FN/c1-3-11(4-2)9-15-10-12-7-5-6-8-13(12)14/h3,5,7,15H,4,6,8-10H2,1-2H3/b11-3+
InChIKeyYUPBCQUGUGRZBW-QDEBKDIKSA-N
XLogP3.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2,3,4,5-tetrahydro-1H-isoindole
CID 70267953
1-(4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine
CID 70372203
(2E,3E)-2-ethylidene-4-fluoro-N-methylhexa-3,5-dien-1-amine
CID 88224148
(3E,4Z)-3-ethylidene-4-(1-fluoroethylidene)pyrrolidine
CID 88957760
2-(2-fluorocyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 89035224
1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylmethanamine
CID 89097623
(3Z)-N-(2-fluoroethyl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-amine
CID 89153630
5-[(1E)-2-fluorobuta-1,3-dienyl]-4-methyl-1,2,3,6-tetrahydropyridine
CID 89167830
(2E)-2-[(Z)-but-2-en-2-yl]-N-methyl-4-(trifluoromethyl)penta-2,4-dien-1-amine
CID 89228068
(4E)-N-butyl-4-[(Z)-prop-1-enyl]-5-(trifluoromethyl)hepta-4,6-dien-1-amine
CID 89320137
N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine
CID 90831730
2-ethylidene-4-fluoro-N-methylhexa-3,5-dien-1-amine
CID 90894312

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine?
The IUPAC name of (E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine (CID 143135338) is (E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine?
The canonical SMILES for (E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine is C/C=C(\CC)CNCC1=C(F)CCC=C1.
What is the InChIKey of (E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine?
The InChIKey is YUPBCQUGUGRZBW-QDEBKDIKSA-N. The full InChI is InChI=1S/C13H20FN/c1-3-11(4-2)9-15-10-12-7-5-6-8-13(12)14/h3,5,7,15H,4,6,8-10H2,1-2H3/b11-3+.
What are the key properties of (E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine?
(E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine has a molecular weight of 209.31 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-N-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl]but-2-en-1-amine is sourced from PubChem (CID 143135338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).