4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine

C14H20FN — CID 130216885

IUPAC4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine
SMILESC#CCN(C)C(C)C(F)CC1=CCCC=C1
InChIInChI=1S/C14H20FN/c1-4-10-16(3)12(2)14(15)11-13-8-6-5-7-9-13/h1,6,8-9,12,14H,5,7,10-11H2,2-3H3
InChIKeyYWLLMYWPYVSFTN-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.94
Rot. Bonds5

About 4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine

4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine (PubChem CID 130216885) has the molecular formula C14H20FN and a molecular weight of 221.32 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine
PubChem CID130216885
Molecular FormulaC14H20FN
Molecular Weight221.32 g/mol
Exact Mass221.16
IUPAC Name4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine
SMILESC#CCN(C)C(C)C(F)CC1=CCCC=C1
InChIInChI=1S/C14H20FN/c1-4-10-16(3)12(2)14(15)11-13-8-6-5-7-9-13/h1,6,8-9,12,14H,5,7,10-11H2,2-3H3
InChIKeyYWLLMYWPYVSFTN-UHFFFAOYSA-N
XLogP2.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine (CID 130216885) is 4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine is C#CCN(C)C(C)C(F)CC1=CCCC=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine?
The InChIKey is YWLLMYWPYVSFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN/c1-4-10-16(3)12(2)14(15)11-13-8-6-5-7-9-13/h1,6,8-9,12,14H,5,7,10-11H2,2-3H3.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine?
4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine has a molecular weight of 221.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-3-fluoro-N-methyl-N-prop-2-ynylbutan-2-amine is sourced from PubChem (CID 130216885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).