ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine

C15H26F3NOS — CID 143236302

IUPACethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine
SMILESCC.CC(NCCCSO)C1=CC=C(C(F)(F)F)CCC1
InChIInChI=1S/C13H20F3NOS.C2H6/c1-10(17-8-3-9-19-18)11-4-2-5-12(7-6-11)13(14,15)16;1-2/h6-7,10,17-18H,2-5,8-9H2,1H3;1-2H3
InChIKeyJRYWDFXYDCEAOT-UHFFFAOYSA-N
MW325.44 g/mol
LogP5.19
Rot. Bonds6

About ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine

ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine (PubChem CID 143236302) has the molecular formula C15H26F3NOS and a molecular weight of 325.44 g/mol. Its IUPAC name is ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine.

Molecular Properties

Compound Nameethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine
PubChem CID143236302
Molecular FormulaC15H26F3NOS
Molecular Weight325.44 g/mol
Exact Mass325.17
IUPAC Nameethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine
SMILESCC.CC(NCCCSO)C1=CC=C(C(F)(F)F)CCC1
InChIInChI=1S/C13H20F3NOS.C2H6/c1-10(17-8-3-9-19-18)11-4-2-5-12(7-6-11)13(14,15)16;1-2/h6-7,10,17-18H,2-5,8-9H2,1H3;1-2H3
InChIKeyJRYWDFXYDCEAOT-UHFFFAOYSA-N
XLogP5.19
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.44
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine with MolForge

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Related Compounds

N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine
CID 143236220
3-(1-Cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid
CID 143236319
N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine
CID 143236274
3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine
CID 143236303
(Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine
CID 143236273

Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine?
The IUPAC name of ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine (CID 143236302) is ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine.
What is the SMILES notation for ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine?
The canonical SMILES for ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine is CC.CC(NCCCSO)C1=CC=C(C(F)(F)F)CCC1.
What is the InChIKey of ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine?
The InChIKey is JRYWDFXYDCEAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NOS.C2H6/c1-10(17-8-3-9-19-18)11-4-2-5-12(7-6-11)13(14,15)16;1-2/h6-7,10,17-18H,2-5,8-9H2,1H3;1-2H3.
What are the key properties of ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine?
ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine has a molecular weight of 325.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine is sourced from PubChem (CID 143236302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).