1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine

C14H25FN2S — CID 134316513

IUPAC1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine
SMILESCSCCNCC1C=CC(C(C)C(N)CF)=CC1
InChIInChI=1S/C14H25FN2S/c1-11(14(16)9-15)13-5-3-12(4-6-13)10-17-7-8-18-2/h3,5-6,11-12,14,17H,4,7-10,16H2,1-2H3
InChIKeyUNYURLTVVGEFKV-UHFFFAOYSA-N
MW272.43 g/mol
LogP2.37
Rot. Bonds8

About 1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine

1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine (PubChem CID 134316513) has the molecular formula C14H25FN2S and a molecular weight of 272.43 g/mol. Its IUPAC name is 1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine
PubChem CID134316513
Molecular FormulaC14H25FN2S
Molecular Weight272.43 g/mol
Exact Mass272.17
IUPAC Name1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine
SMILESCSCCNCC1C=CC(C(C)C(N)CF)=CC1
InChIInChI=1S/C14H25FN2S/c1-11(14(16)9-15)13-5-3-12(4-6-13)10-17-7-8-18-2/h3,5-6,11-12,14,17H,4,7-10,16H2,1-2H3
InChIKeyUNYURLTVVGEFKV-UHFFFAOYSA-N
XLogP2.37
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine?
The IUPAC name of 1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine (CID 134316513) is 1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine.
What is the SMILES notation for 1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine?
The canonical SMILES for 1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine is CSCCNCC1C=CC(C(C)C(N)CF)=CC1.
What is the InChIKey of 1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine?
The InChIKey is UNYURLTVVGEFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FN2S/c1-11(14(16)9-15)13-5-3-12(4-6-13)10-17-7-8-18-2/h3,5-6,11-12,14,17H,4,7-10,16H2,1-2H3.
What are the key properties of 1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine?
1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine has a molecular weight of 272.43 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine is sourced from PubChem (CID 134316513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).