3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine

C12H16FN — CID 129254233

IUPAC3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(F)CC1=CCCC=C1
InChIInChI=1S/C12H16FN/c1-2-8-14-10-12(13)9-11-6-4-3-5-7-11/h1,4,6-7,12,14H,3,5,8-10H2
InChIKeyMBUXREJZVCKWLX-UHFFFAOYSA-N
MW193.26 g/mol
LogP2.21
Rot. Bonds5

About 3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine

3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine (PubChem CID 129254233) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine
PubChem CID129254233
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC Name3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(F)CC1=CCCC=C1
InChIInChI=1S/C12H16FN/c1-2-8-14-10-12(13)9-11-6-4-3-5-7-11/h1,4,6-7,12,14H,3,5,8-10H2
InChIKeyMBUXREJZVCKWLX-UHFFFAOYSA-N
XLogP2.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-N-(2-fluoroethyl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-amine
CID 89153630
4-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]piperidine
CID 89162763
(4E)-N-butyl-4-[(Z)-prop-1-enyl]-5-(trifluoromethyl)hepta-4,6-dien-1-amine
CID 89320137
3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine
CID 123226446
2-(2-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 123678062
4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine
CID 130216858
N'-[(Z,9S)-9-fluoro-4-methylidenedec-5-enyl]-N-methylpropane-1,3-diamine
CID 137402236
(4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine
CID 139308109
4-[(Z)-but-1-enyl]-2-fluoro-5-methyl-1,2,3,6-tetrahydropyridine
CID 143002647
2-cyclohexa-1,3-dien-1-yl-N-(2-fluoroethyl)propan-1-amine
CID 144377154
(3E)-3-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienylidene]piperidine
CID 144473733
N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine
CID 144504530

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine (CID 129254233) is 3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine is C#CCNCC(F)CC1=CCCC=C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine?
The InChIKey is MBUXREJZVCKWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN/c1-2-8-14-10-12(13)9-11-6-4-3-5-7-11/h1,4,6-7,12,14H,3,5,8-10H2.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine?
3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine has a molecular weight of 193.26 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 129254233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).