CID 174947937

C10H13F2NS2 — CID 174947937

IUPAC—
SMILESFc1ccc(F)c([C@H]2CCCN2)c1.SS
InChIInChI=1S/C10H11F2N.H2S2/c11-7-3-4-9(12)8(6-7)10-2-1-5-13-10;1-2/h3-4,6,10,13H,1-2,5H2;1-2H/t10-;/m1./s1
InChIKeyQRYFXIZZVVICAX-HNCPQSOCSA-N
MW249.35 g/mol
LogP3.15
Rot. Bonds1

About CID 174947937

CID 174947937 (PubChem CID 174947937) has the molecular formula C10H13F2NS2 and a molecular weight of 249.35 g/mol.

Molecular Properties

Compound NameCID 174947937
PubChem CID174947937
Molecular FormulaC10H13F2NS2
Molecular Weight249.35 g/mol
Exact Mass249.05
IUPAC Name—
SMILESFc1ccc(F)c([C@H]2CCCN2)c1.SS
InChIInChI=1S/C10H11F2N.H2S2/c11-7-3-4-9(12)8(6-7)10-2-1-5-13-10;1-2/h3-4,6,10,13H,1-2,5H2;1-2H/t10-;/m1./s1
InChIKeyQRYFXIZZVVICAX-HNCPQSOCSA-N
XLogP3.15
TPSA12.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,5-difluorophenyl)pyrrolidine
CID 7176288
(2S)-2-(2,5-difluorophenyl)azetidine
CID 55278103
4-fluoro-2-pyrrolidin-2-ylphenol
CID 55283497
(2R)-2-(2-fluoro-5-methylphenyl)pyrrolidine;hydrochloride
CID 66518747
[4-fluoro-2-[(2R)-pyrrolidin-2-yl]phenyl]methanol
CID 68912942
(2S)-2-(5-fluoro-2-methoxyphenyl)pyrrolidine
CID 55277653
2-(2,3,5-trifluorophenyl)pyrrolidine
CID 77131470
2-[5-(difluoromethyl)-2-fluorophenyl]pyrrolidine
CID 77131569
2-(2-chloro-4-fluorophenyl)pyrrolidine;hydrochloride
CID 77131964
(2S)-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidine
CID 66519451
(2S)-2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 66519435
4-fluoro-2-pyrrolidin-2-ylbenzoic acid
CID 66690944

Frequently Asked Questions

What is the IUPAC name of CID 174947937?
The IUPAC name of CID 174947937 (CID 174947937) is not available.
What is the SMILES notation for CID 174947937?
The canonical SMILES for CID 174947937 is Fc1ccc(F)c([C@H]2CCCN2)c1.SS.
What is the InChIKey of CID 174947937?
The InChIKey is QRYFXIZZVVICAX-HNCPQSOCSA-N. The full InChI is InChI=1S/C10H11F2N.H2S2/c11-7-3-4-9(12)8(6-7)10-2-1-5-13-10;1-2/h3-4,6,10,13H,1-2,5H2;1-2H/t10-;/m1./s1.
What are the key properties of CID 174947937?
CID 174947937 has a molecular weight of 249.35 g/mol, XLogP of 3.15, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174947937 is sourced from PubChem (CID 174947937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).