(E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine

C13H22FN — CID 143346303

IUPAC(E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine
SMILESC=C(/C=C(\CC=CC)CNC)C(C)(C)F
InChIInChI=1S/C13H22FN/c1-6-7-8-12(10-15-5)9-11(2)13(3,4)14/h6-7,9,15H,2,8,10H2,1,3-5H3/b7-6?,12-9+
InChIKeyGPLDXSLBCWHMJD-VVQZTGQSSA-N
MW211.32 g/mol
LogP3.40
Rot. Bonds6

About (E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine

(E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine (PubChem CID 143346303) has the molecular formula C13H22FN and a molecular weight of 211.32 g/mol. Its IUPAC name is (E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine
PubChem CID143346303
Molecular FormulaC13H22FN
Molecular Weight211.32 g/mol
Exact Mass211.17
IUPAC Name(E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine
SMILESC=C(/C=C(\CC=CC)CNC)C(C)(C)F
InChIInChI=1S/C13H22FN/c1-6-7-8-12(10-15-5)9-11(2)13(3,4)14/h6-7,9,15H,2,8,10H2,1,3-5H3/b7-6?,12-9+
InChIKeyGPLDXSLBCWHMJD-VVQZTGQSSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
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
(2Z,4Z)-2-ethenyl-4-ethyl-3-fluorohexa-2,4-dien-1-amine
CID 90066548
2-ethylidene-4-fluoro-N-methylhexa-3,5-dien-1-amine
CID 90894312
(E,2R)-4-fluoro-N-methyl-3-methylidenehex-4-en-2-amine
CID 117854387
7-fluoro-N,3-dimethyl-4-methylideneocta-5,7-dien-1-amine
CID 123382807
4-fluoro-N-methyl-2-methylidenepent-3-en-1-amine
CID 123939942

Frequently Asked Questions

What is the IUPAC name of (E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine?
The IUPAC name of (E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine (CID 143346303) is (E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine.
What is the SMILES notation for (E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine?
The canonical SMILES for (E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine is C=C(/C=C(\CC=CC)CNC)C(C)(C)F.
What is the InChIKey of (E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine?
The InChIKey is GPLDXSLBCWHMJD-VVQZTGQSSA-N. The full InChI is InChI=1S/C13H22FN/c1-6-7-8-12(10-15-5)9-11(2)13(3,4)14/h6-7,9,15H,2,8,10H2,1,3-5H3/b7-6?,12-9+.
What are the key properties of (E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine?
(E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine has a molecular weight of 211.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-but-2-enyl-5-fluoro-N,5-dimethyl-4-methylidenehex-2-en-1-amine is sourced from PubChem (CID 143346303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).