3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine

C13H20FN — CID 134365706

IUPAC3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)C1=CC=C(F)CC=C1
InChIInChI=1S/C13H20FN/c1-11(9-10-15(2)3)12-5-4-6-13(14)8-7-12/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeyQBLCPYJJOXZPTJ-UHFFFAOYSA-N
MW209.31 g/mol
LogP3.31
Rot. Bonds4

About 3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine

3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine (PubChem CID 134365706) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine
PubChem CID134365706
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)C1=CC=C(F)CC=C1
InChIInChI=1S/C13H20FN/c1-11(9-10-15(2)3)12-5-4-6-13(14)8-7-12/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeyQBLCPYJJOXZPTJ-UHFFFAOYSA-N
XLogP3.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,N-dimethylpropan-1-amine
CID 53831859
1-[2-(4-Fluorocyclohexa-1,5-dien-1-yl)ethyl]-4-methylpiperidine
CID 70819928
1-[(2E,3Z)-2-(2-fluoroethylidene)hexa-3,5-dienyl]-4-methylpiperidine
CID 89297752
4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-1-methylpiperidine
CID 121306892
7-fluoro-N,3-dimethyl-4-methylideneocta-5,7-dien-1-amine
CID 123382807
(4Z)-4-[(E)-1-fluoroprop-1-enyl]-N,N-dimethyl-3-propan-2-ylhepta-4,6-dien-2-amine
CID 126490053
(Z)-4-[(Z)-3-fluoroprop-1-enyl]-N,3-dimethylhept-4-en-1-amine
CID 129210432
4-(2-Fluorocyclohepta-1,4,6-trien-1-yl)-1,4-dimethylpiperidine
CID 130238797
(4Z)-4-[(Z)-1,2-difluoroethenyl]-N,N-dipropylhepta-4,6-dien-1-amine
CID 130243422
(3R)-3-[(2Z,4E)-4-fluoro-3-methylhepta-2,4,6-trienyl]-1-methylpiperidine
CID 134292242
N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-N-methylmethanamine
CID 134293845
4-(4-Fluorocyclohepta-1,3,6-trien-1-yl)-1-methylpiperidine
CID 134365551

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine?
The IUPAC name of 3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine (CID 134365706) is 3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine?
The canonical SMILES for 3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine is CC(CCN(C)C)C1=CC=C(F)CC=C1.
What is the InChIKey of 3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine?
The InChIKey is QBLCPYJJOXZPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN/c1-11(9-10-15(2)3)12-5-4-6-13(14)8-7-12/h4-5,7-8,11H,6,9-10H2,1-3H3.
What are the key properties of 3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine?
3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine has a molecular weight of 209.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 134365706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).