1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine

C13H19F2NS — CID 143418283

IUPAC1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine
SMILESNC(CF)CC1=CC=CC(SCCCF)C=C1
InChIInChI=1S/C13H19F2NS/c14-7-2-8-17-13-4-1-3-11(5-6-13)9-12(16)10-15/h1,3-6,12-13H,2,7-10,16H2
InChIKeyYBXPVPGHKQVXLQ-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.19
Rot. Bonds7

About 1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine

1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine (PubChem CID 143418283) has the molecular formula C13H19F2NS and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine
PubChem CID143418283
Molecular FormulaC13H19F2NS
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine
SMILESNC(CF)CC1=CC=CC(SCCCF)C=C1
InChIInChI=1S/C13H19F2NS/c14-7-2-8-17-13-4-1-3-11(5-6-13)9-12(16)10-15/h1,3-6,12-13H,2,7-10,16H2
InChIKeyYBXPVPGHKQVXLQ-UHFFFAOYSA-N
XLogP3.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

1-Fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine
CID 129313233
3-(1,4-Dithiepan-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 162546843
5-[(1E)-2-fluorobuta-1,3-dienyl]-2,4-dimethyl-2,3-dihydrothiophen-3-amine
CID 163602540
(E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine
CID 89096198
(E,3S)-4-methylidene-1-methylsulfanyloct-5-en-3-amine
CID 89292777
(Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine
CID 90429877
Ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol
CID 143418282
(4Z)-4-ethenyl-6-methyl-1-methylsulfanylhepta-4,6-dien-2-amine
CID 168913184
1-(5-ethenyl-7,7-dimethyl-3,4-dihydro-2H-thiepin-2-yl)ethanamine
CID 170107062
1-(4-Hept-6-enylsulfanyl-2-methylcyclohexa-1,5-dien-1-yl)propan-2-amine
CID 143703342

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine?
The IUPAC name of 1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine (CID 143418283) is 1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine.
What is the SMILES notation for 1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine?
The canonical SMILES for 1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine is NC(CF)CC1=CC=CC(SCCCF)C=C1.
What is the InChIKey of 1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine?
The InChIKey is YBXPVPGHKQVXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS/c14-7-2-8-17-13-4-1-3-11(5-6-13)9-12(16)10-15/h1,3-6,12-13H,2,7-10,16H2.
What are the key properties of 1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine?
1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine has a molecular weight of 259.37 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine is sourced from PubChem (CID 143418283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).