2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine

C11H16FN — CID 176936611

IUPAC2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine
SMILESC=C1C=CC(CNCCF)=CC1C
InChIInChI=1S/C11H16FN/c1-9-3-4-11(7-10(9)2)8-13-6-5-12/h3-4,7,10,13H,1,5-6,8H2,2H3
InChIKeyVMYATNBQJBOSLS-UHFFFAOYSA-N
MW181.25 g/mol
LogP2.23
Rot. Bonds4

About 2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine

2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine (PubChem CID 176936611) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine
PubChem CID176936611
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine
SMILESC=C1C=CC(CNCCF)=CC1C
InChIInChI=1S/C11H16FN/c1-9-3-4-11(7-10(9)2)8-13-6-5-12/h3-4,7,10,13H,1,5-6,8H2,2H3
InChIKeyVMYATNBQJBOSLS-UHFFFAOYSA-N
XLogP2.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-3-methyl-1,2,3,6-tetrahydropyridine
CID 57170630
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
(3Z,5E)-6-fluoro-N,2-dimethylocta-3,5,7-trien-1-amine
CID 88267348
2-(2-fluorocyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 89035224
(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
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
7-fluoro-2,3,5a,9a-tetrahydro-1H-2-benzazepine
CID 91387274
4-[(4R)-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl]-1,2-dihydropyridine
CID 118657074
3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine
CID 123272222

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine?
The IUPAC name of 2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine (CID 176936611) is 2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine.
What is the SMILES notation for 2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine?
The canonical SMILES for 2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine is C=C1C=CC(CNCCF)=CC1C.
What is the InChIKey of 2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine?
The InChIKey is VMYATNBQJBOSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN/c1-9-3-4-11(7-10(9)2)8-13-6-5-12/h3-4,7,10,13H,1,5-6,8H2,2H3.
What are the key properties of 2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine?
2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine has a molecular weight of 181.25 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]ethanamine is sourced from PubChem (CID 176936611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).