N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine

C17H28FN — CID 138494382

IUPACN-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine
SMILESC=CNC(CCC(C)C1C=C(F)C=CC1)C(C)(C)C
InChIInChI=1S/C17H28FN/c1-6-19-16(17(3,4)5)11-10-13(2)14-8-7-9-15(18)12-14/h6-7,9,12-14,16,19H,1,8,10-11H2,2-5H3
InChIKeyVYAGAPKQLZGVED-UHFFFAOYSA-N
MW265.42 g/mol
LogP4.98
Rot. Bonds6

About N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine

N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine (PubChem CID 138494382) has the molecular formula C17H28FN and a molecular weight of 265.42 g/mol. Its IUPAC name is N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine.

Molecular Properties

Compound NameN-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine
PubChem CID138494382
Molecular FormulaC17H28FN
Molecular Weight265.42 g/mol
Exact Mass265.22
IUPAC NameN-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine
SMILESC=CNC(CCC(C)C1C=C(F)C=CC1)C(C)(C)C
InChIInChI=1S/C17H28FN/c1-6-19-16(17(3,4)5)11-10-13(2)14-8-7-9-15(18)12-14/h6-7,9,12-14,16,19H,1,8,10-11H2,2-5H3
InChIKeyVYAGAPKQLZGVED-UHFFFAOYSA-N
XLogP4.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine?
The IUPAC name of N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine (CID 138494382) is N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine.
What is the SMILES notation for N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine?
The canonical SMILES for N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine is C=CNC(CCC(C)C1C=C(F)C=CC1)C(C)(C)C.
What is the InChIKey of N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine?
The InChIKey is VYAGAPKQLZGVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN/c1-6-19-16(17(3,4)5)11-10-13(2)14-8-7-9-15(18)12-14/h6-7,9,12-14,16,19H,1,8,10-11H2,2-5H3.
What are the key properties of N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine?
N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine has a molecular weight of 265.42 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,2-dimethylheptan-3-amine is sourced from PubChem (CID 138494382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).