2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol

C11H12F3NS — CID 144965090

IUPAC2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1ccc(S)c(N2CCCC2)c1
InChIInChI=1S/C11H12F3NS/c12-11(13,14)8-3-4-10(16)9(7-8)15-5-1-2-6-15/h3-4,7,16H,1-2,5-6H2
InChIKeyKDVDNPMKSYVCPN-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.59
Rot. Bonds1

About 2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol

2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol (PubChem CID 144965090) has the molecular formula C11H12F3NS and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
PubChem CID144965090
Molecular FormulaC11H12F3NS
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1ccc(S)c(N2CCCC2)c1
InChIInChI=1S/C11H12F3NS/c12-11(13,14)8-3-4-10(16)9(7-8)15-5-1-2-6-15/h3-4,7,16H,1-2,5-6H2
InChIKeyKDVDNPMKSYVCPN-UHFFFAOYSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-ethynyl-5-(trifluoromethyl)phenyl]piperidine
CID 169489204
1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine
CID 130196319
1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine
CID 24938344
N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 169489159
1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 135052358
2-(azetidin-1-yl)-5-(trifluoromethyl)aniline
CID 58829519
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine
CID 147908509
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-[2-(furan-2-yl)-4-(trifluoromethyl)phenyl]pyrrolidine
CID 168524729
2-methoxy-N-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 169489195

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol?
The IUPAC name of 2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol (CID 144965090) is 2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol is FC(F)(F)c1ccc(S)c(N2CCCC2)c1.
What is the InChIKey of 2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol?
The InChIKey is KDVDNPMKSYVCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NS/c12-11(13,14)8-3-4-10(16)9(7-8)15-5-1-2-6-15/h3-4,7,16H,1-2,5-6H2.
What are the key properties of 2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol?
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol has a molecular weight of 247.28 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 144965090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).