N-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine

C13H19FN2 — CID 134365781

IUPACN-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine
SMILESCN1CCC(C2C=CC=C(NF)C=C2)CC1
InChIInChI=1S/C13H19FN2/c1-16-9-7-12(8-10-16)11-3-2-4-13(15-14)6-5-11/h2-6,11-12,15H,7-10H2,1H3
InChIKeyJESPMRPAOXSERX-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.43
Rot. Bonds2

About N-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine

N-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine (PubChem CID 134365781) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is N-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound NameN-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine
PubChem CID134365781
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC NameN-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine
SMILESCN1CCC(C2C=CC=C(NF)C=C2)CC1
InChIInChI=1S/C13H19FN2/c1-16-9-7-12(8-10-16)11-3-2-4-13(15-14)6-5-11/h2-6,11-12,15H,7-10H2,1H3
InChIKeyJESPMRPAOXSERX-UHFFFAOYSA-N
XLogP2.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-Fluoroethyl)piperidin-4-yl]cyclohepta-1,3,5,6-tetraen-1-amine
CID 123442072
(3Z,5E)-4-fluoro-6-(1-methylpiperidin-4-yl)hepta-3,5-dien-3-amine
CID 137483340
4-Fluoro-4-(1-methylpiperidin-4-yl)cyclohexa-1,5-dien-1-amine
CID 152035661
4-Fluoro-1-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)piperidine
CID 155197687
(3S,4R)-3-fluoro-1-methyl-N-[(3Z)-7-methylocta-1,3-dien-2-yl]piperidin-4-amine
CID 167291286
3-ethenyl-2-[(Z)-3-fluoroprop-1-enyl]-4-methyl-7-[(1E,5Z,7Z)-3-methyl-6-(4-methylpiperidin-1-yl)cycloocta-1,5,7-trien-1-yl]-4,5-dihydro-1H-azepine
CID 144482206
4-(1-Methylpiperidin-4-yl)-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
CID 154185529
3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizin-2-ylmethanamine
CID 53685057
4-[(3-Methylpiperidin-1-yl)methyl]cyclopenta-1,3-dien-1-amine
CID 58111049
1-N-ethyl-3-methyl-4-(2-piperidin-1-ylethyl)cyclohexa-1,5-diene-1,4-diamine
CID 69999710
(3E,5E)-6-[(5R)-3,5-dimethylpiperidin-1-yl]hexa-3,5-dien-3-amine
CID 89074019
2-ethyl-3,4,8,8a-tetrahydro-1H-isoquinolin-5-amine
CID 89514078

Frequently Asked Questions

What is the IUPAC name of N-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine?
The IUPAC name of N-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine (CID 134365781) is N-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for N-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for N-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine is CN1CCC(C2C=CC=C(NF)C=C2)CC1.
What is the InChIKey of N-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine?
The InChIKey is JESPMRPAOXSERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-16-9-7-12(8-10-16)11-3-2-4-13(15-14)6-5-11/h2-6,11-12,15H,7-10H2,1H3.
What are the key properties of N-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine?
N-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine has a molecular weight of 222.31 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-5-(1-methylpiperidin-4-yl)cyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 134365781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).