2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine

C10H14FN — CID 143110097

IUPAC2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine
SMILESCNCCC1=C(F)CC=CC=C1
InChIInChI=1S/C10H14FN/c1-12-8-7-9-5-3-2-4-6-10(9)11/h2-5,12H,6-8H2,1H3
InChIKeyKIMDKFVXWLZDOD-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.34
Rot. Bonds3

About 2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine

2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine (PubChem CID 143110097) has the molecular formula C10H14FN and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine
PubChem CID143110097
Molecular FormulaC10H14FN
Molecular Weight167.23 g/mol
Exact Mass167.11
IUPAC Name2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine
SMILESCNCCC1=C(F)CC=CC=C1
InChIInChI=1S/C10H14FN/c1-12-8-7-9-5-3-2-4-6-10(9)11/h2-5,12H,6-8H2,1H3
InChIKeyKIMDKFVXWLZDOD-UHFFFAOYSA-N
XLogP2.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-cyclopenta-1,3-dien-1-yl-N-methylethanamine
CID 15392411
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
1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylmethanamine
CID 89097623
(3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-1-amine
CID 89099064
(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
(Z,3Z)-3-(2-fluoroethylidene)hept-4-en-1-amine
CID 89295784
(3Z,4Z)-3-(2-fluoroethylidene)hepta-4,6-dien-1-amine
CID 89296028
(4E)-N-butyl-4-[(Z)-prop-1-enyl]-5-(trifluoromethyl)hepta-4,6-dien-1-amine
CID 89320137

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine?
The IUPAC name of 2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine (CID 143110097) is 2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine?
The canonical SMILES for 2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine is CNCCC1=C(F)CC=CC=C1.
What is the InChIKey of 2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine?
The InChIKey is KIMDKFVXWLZDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN/c1-12-8-7-9-5-3-2-4-6-10(9)11/h2-5,12H,6-8H2,1H3.
What are the key properties of 2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine?
2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine has a molecular weight of 167.23 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylethanamine is sourced from PubChem (CID 143110097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).