(3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine

C10H11FN2O2S — CID 174577018

IUPAC(3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine
SMILESC#Cc1cc(CNN)cc(F)c1S(C)(=O)=O
InChIInChI=1S/C10H11FN2O2S/c1-3-8-4-7(6-13-12)5-9(11)10(8)16(2,14)15/h1,4-5,13H,6,12H2,2H3
InChIKeySVSDNCSEGJIMFQ-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.17
Rot. Bonds3

About (3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine

(3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine (PubChem CID 174577018) has the molecular formula C10H11FN2O2S and a molecular weight of 242.27 g/mol. Its IUPAC name is (3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine.

Molecular Properties

Compound Name(3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine
PubChem CID174577018
Molecular FormulaC10H11FN2O2S
Molecular Weight242.27 g/mol
Exact Mass242.05
IUPAC Name(3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine
SMILESC#Cc1cc(CNN)cc(F)c1S(C)(=O)=O
InChIInChI=1S/C10H11FN2O2S/c1-3-8-4-7(6-13-12)5-9(11)10(8)16(2,14)15/h1,4-5,13H,6,12H2,2H3
InChIKeySVSDNCSEGJIMFQ-UHFFFAOYSA-N
XLogP0.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.17
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-difluoro-4-methylsulfonylphenyl)ethanamine
CID 117341937
O-[(3-fluoro-5-methoxy-4-methylsulfonylphenyl)methyl]hydroxylamine
CID 117375508
1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene
CID 117413965
N-[(3-ethynyl-4-fluorophenyl)methyl]propan-2-amine
CID 130535101
3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117445810
N-[(4-ethynyl-3-fluorophenyl)methyl]formamide
CID 166458706
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87573315
ethane;1-ethynyl-2,5-difluoro-4-methylbenzene
CID 143826354
2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 79831222
N-[(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)methyl]hydroxylamine
CID 117417303
N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide
CID 79831323
5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
CID 11683469

Frequently Asked Questions

What is the IUPAC name of (3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine?
The IUPAC name of (3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine (CID 174577018) is (3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine.
What is the SMILES notation for (3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine?
The canonical SMILES for (3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine is C#Cc1cc(CNN)cc(F)c1S(C)(=O)=O.
What is the InChIKey of (3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine?
The InChIKey is SVSDNCSEGJIMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2S/c1-3-8-4-7(6-13-12)5-9(11)10(8)16(2,14)15/h1,4-5,13H,6,12H2,2H3.
What are the key properties of (3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine?
(3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine has a molecular weight of 242.27 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynyl-5-fluoro-4-methylsulfonylphenyl)methylhydrazine is sourced from PubChem (CID 174577018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).