6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine

C18H28FNS — CID 43685544

IUPAC6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCCCCCC(C)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C18H28FNS/c1-3-4-5-6-7-8-14(2)20-17-11-12-21-18-10-9-15(19)13-16(17)18/h9-10,13-14,17,20H,3-8,11-12H2,1-2H3
InChIKeyBBUYKGCSXJHSBY-UHFFFAOYSA-N
MW309.49 g/mol
LogP5.70
Rot. Bonds8

About 6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43685544) has the molecular formula C18H28FNS and a molecular weight of 309.49 g/mol. Its IUPAC name is 6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43685544
Molecular FormulaC18H28FNS
Molecular Weight309.49 g/mol
Exact Mass309.19
IUPAC Name6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCCCCCC(C)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C18H28FNS/c1-3-4-5-6-7-8-14(2)20-17-11-12-21-18-10-9-15(19)13-16(17)18/h9-10,13-14,17,20H,3-8,11-12H2,1-2H3
InChIKeyBBUYKGCSXJHSBY-UHFFFAOYSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.49
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43685522
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propane-2-sulfonamide
CID 47371952
6-chloro-N-(6,6,6-trifluorohexan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 116534400
tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate
CID 103388174
methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate
CID 115352554
N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43685545
N-nonan-2-yl-2,3-dihydro-1H-inden-1-amine
CID 43129999
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 60837944
6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 106757186
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
CID 113225578

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine (CID 43685544) is 6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine is CCCCCCCC(C)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is BBUYKGCSXJHSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNS/c1-3-4-5-6-7-8-14(2)20-17-11-12-21-18-10-9-15(19)13-16(17)18/h9-10,13-14,17,20H,3-8,11-12H2,1-2H3.
What are the key properties of 6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 309.49 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43685544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).