[thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine

C13H17F3N2OS — CID 105255890

IUPAC[thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine
SMILESNNC(c1cccc(OC(F)(F)F)c1)C1CCCCS1
InChIInChI=1S/C13H17F3N2OS/c14-13(15,16)19-10-5-3-4-9(8-10)12(18-17)11-6-1-2-7-20-11/h3-5,8,11-12,18H,1-2,6-7,17H2
InChIKeyOKWYZKCMCJHNGK-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.38
Rot. Bonds4

About [thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine

[thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine (PubChem CID 105255890) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is [thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine.

Molecular Properties

Compound Name[thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine
PubChem CID105255890
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name[thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine
SMILESNNC(c1cccc(OC(F)(F)F)c1)C1CCCCS1
InChIInChI=1S/C13H17F3N2OS/c14-13(15,16)19-10-5-3-4-9(8-10)12(18-17)11-6-1-2-7-20-11/h3-5,8,11-12,18H,1-2,6-7,17H2
InChIKeyOKWYZKCMCJHNGK-UHFFFAOYSA-N
XLogP3.38
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-cyclopentyl-1-[3-(trifluoromethoxy)phenyl]ethyl]hydrazine
CID 105305199
[(2,2-dimethylcyclopentyl)-[3-(trifluoromethoxy)phenyl]methyl]hydrazine
CID 107193892
1-(3-methoxyphenyl)-N-methyl-1-(thian-2-yl)methanamine
CID 80626476
[[3-(2-methylpropyl)phenyl]-(thian-2-yl)methyl]hydrazine
CID 105255948
[[4-fluoro-3-(trifluoromethyl)phenyl]-(thiolan-2-yl)methyl]hydrazine
CID 107292378
[(4-chloro-3-methoxyphenyl)-(thian-2-yl)methyl]hydrazine
CID 105255698
[cycloheptyl-[3-(difluoromethoxy)phenyl]methyl]hydrazine
CID 105330629
N-methyl-1-(2-methylcyclopentyl)-1-[3-(trifluoromethoxy)phenyl]methanamine
CID 107188682
N-methyl-1-(3-propan-2-yloxyphenyl)-1-(thiolan-2-yl)methanamine
CID 80622143
N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 114522013
(R)-cyclopropyl-[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171210195
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830

Frequently Asked Questions

What is the IUPAC name of [thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine?
The IUPAC name of [thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine (CID 105255890) is [thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine.
What is the SMILES notation for [thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine?
The canonical SMILES for [thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine is NNC(c1cccc(OC(F)(F)F)c1)C1CCCCS1.
What is the InChIKey of [thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine?
The InChIKey is OKWYZKCMCJHNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c14-13(15,16)19-10-5-3-4-9(8-10)12(18-17)11-6-1-2-7-20-11/h3-5,8,11-12,18H,1-2,6-7,17H2.
What are the key properties of [thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine?
[thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine has a molecular weight of 306.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [thian-2-yl-[3-(trifluoromethoxy)phenyl]methyl]hydrazine is sourced from PubChem (CID 105255890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).