N-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine

C16H26FN — CID 146646318

IUPACN-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine
SMILESC=C(C1=CC(C)CC(F)=C1)N(C)CC(C)(C)CC
InChIInChI=1S/C16H26FN/c1-7-16(4,5)11-18(6)13(3)14-8-12(2)9-15(17)10-14/h8,10,12H,3,7,9,11H2,1-2,4-6H3
InChIKeyGUBHTERATUAJBU-UHFFFAOYSA-N
MW251.39 g/mol
LogP4.69
Rot. Bonds5

About N-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine

N-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine (PubChem CID 146646318) has the molecular formula C16H26FN and a molecular weight of 251.39 g/mol. Its IUPAC name is N-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine
PubChem CID146646318
Molecular FormulaC16H26FN
Molecular Weight251.39 g/mol
Exact Mass251.20
IUPAC NameN-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine
SMILESC=C(C1=CC(C)CC(F)=C1)N(C)CC(C)(C)CC
InChIInChI=1S/C16H26FN/c1-7-16(4,5)11-18(6)13(3)14-8-12(2)9-15(17)10-14/h8,10,12H,3,7,9,11H2,1-2,4-6H3
InChIKeyGUBHTERATUAJBU-UHFFFAOYSA-N
XLogP4.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine?
The IUPAC name of N-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine (CID 146646318) is N-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine.
What is the SMILES notation for N-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine?
The canonical SMILES for N-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine is C=C(C1=CC(C)CC(F)=C1)N(C)CC(C)(C)CC.
What is the InChIKey of N-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine?
The InChIKey is GUBHTERATUAJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN/c1-7-16(4,5)11-18(6)13(3)14-8-12(2)9-15(17)10-14/h8,10,12H,3,7,9,11H2,1-2,4-6H3.
What are the key properties of N-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine?
N-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine has a molecular weight of 251.39 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-N,2,2-trimethylbutan-1-amine is sourced from PubChem (CID 146646318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).