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

C13H20F3NOS — CID 143236303

IUPAC3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine
SMILESCC(NCCCSO)C1=CC=C(C(F)(F)F)CCC1
InChIInChI=1S/C13H20F3NOS/c1-10(17-8-3-9-19-18)11-4-2-5-12(7-6-11)13(14,15)16/h6-7,10,17-18H,2-5,8-9H2,1H3
InChIKeyRYJKENORMIHASM-UHFFFAOYSA-N
MW295.37 g/mol
LogP4.16
Rot. Bonds6

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

3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine (PubChem CID 143236303) has the molecular formula C13H20F3NOS and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine
PubChem CID143236303
Molecular FormulaC13H20F3NOS
Molecular Weight295.37 g/mol
Exact Mass295.12
IUPAC Name3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine
SMILESCC(NCCCSO)C1=CC=C(C(F)(F)F)CCC1
InChIInChI=1S/C13H20F3NOS/c1-10(17-8-3-9-19-18)11-4-2-5-12(7-6-11)13(14,15)16/h6-7,10,17-18H,2-5,8-9H2,1H3
InChIKeyRYJKENORMIHASM-UHFFFAOYSA-N
XLogP4.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.16
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'}

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43748042
(E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine
CID 142978258
(E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine
CID 143236237
3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
CID 167795345
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866
N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834
3-ethoxy-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 43196227
N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 104863351
N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine
CID 142978519
5-bromo-2-[1-(3-methylsulfanylpropylamino)ethyl]phenol
CID 104582561
(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891274
N-[1-(3-bromothiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 113327100

Frequently Asked Questions

What is the IUPAC name of 3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine?
The IUPAC name of 3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine (CID 143236303) is 3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine.
What is the SMILES notation for 3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine?
The canonical SMILES for 3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine is CC(NCCCSO)C1=CC=C(C(F)(F)F)CCC1.
What is the InChIKey of 3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine?
The InChIKey is RYJKENORMIHASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NOS/c1-10(17-8-3-9-19-18)11-4-2-5-12(7-6-11)13(14,15)16/h6-7,10,17-18H,2-5,8-9H2,1H3.
What are the key properties of 3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine?
3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine has a molecular weight of 295.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine is sourced from PubChem (CID 143236303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).