(5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane

C14H14F3N3S — CID 162607914

IUPAC(5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1cc(N2CC3CC[C@@H](C2)C3N=C=S)ccn1
InChIInChI=1S/C14H14F3N3S/c15-14(16,17)12-5-11(3-4-18-12)20-6-9-1-2-10(7-20)13(9)19-8-21/h3-5,9-10,13H,1-2,6-7H2/t9-,10?,13?/m0/s1
InChIKeySQRLSNAQEPFCSA-JBLZRFIASA-N
MW313.35 g/mol
LogP3.42
Rot. Bonds2

About (5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane

(5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane (PubChem CID 162607914) has the molecular formula C14H14F3N3S and a molecular weight of 313.35 g/mol. Its IUPAC name is (5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane
PubChem CID162607914
Molecular FormulaC14H14F3N3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name(5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1cc(N2CC3CC[C@@H](C2)C3N=C=S)ccn1
InChIInChI=1S/C14H14F3N3S/c15-14(16,17)12-5-11(3-4-18-12)20-6-9-1-2-10(7-20)13(9)19-8-21/h3-5,9-10,13H,1-2,6-7H2/t9-,10?,13?/m0/s1
InChIKeySQRLSNAQEPFCSA-JBLZRFIASA-N
XLogP3.42
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea
CID 148682305
(2S,6R)-2,6-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine
CID 155974206
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216529
tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129233094
1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
CID 175711179
N-chloro-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-amine
CID 118054993
3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine
CID 134515763
1-phenyl-4-[2-(trifluoromethyl)-4-pyridinyl]piperazine
CID 175649905
piperidin-1-yl-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-3-yl]methanone
CID 166602700
1-[2-(trifluoromethyl)-4-pyridinyl]piperazine;dihydrochloride
CID 154825576
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]ethanone
CID 172891519
4-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]morpholine
CID 171691128

Frequently Asked Questions

What is the IUPAC name of (5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane?
The IUPAC name of (5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane (CID 162607914) is (5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane is FC(F)(F)c1cc(N2CC3CC[C@@H](C2)C3N=C=S)ccn1.
What is the InChIKey of (5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane?
The InChIKey is SQRLSNAQEPFCSA-JBLZRFIASA-N. The full InChI is InChI=1S/C14H14F3N3S/c15-14(16,17)12-5-11(3-4-18-12)20-6-9-1-2-10(7-20)13(9)19-8-21/h3-5,9-10,13H,1-2,6-7H2/t9-,10?,13?/m0/s1.
What are the key properties of (5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane?
(5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane has a molecular weight of 313.35 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 162607914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).