4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate

C11H21FNO2S- — CID 71157134

IUPAC4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate
SMILESNC1CCC(CF)CC1CCCCS(=O)[O-]
InChIInChI=1S/C11H22FNO2S/c12-8-9-4-5-11(13)10(7-9)3-1-2-6-16(14)15/h9-11H,1-8,13H2,(H,14,15)/p-1
InChIKeyJMVMACFTRCWZHS-UHFFFAOYSA-M
MW250.36 g/mol
LogP1.75
Rot. Bonds6

About 4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate

4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate (PubChem CID 71157134) has the molecular formula C11H21FNO2S- and a molecular weight of 250.36 g/mol. Its IUPAC name is 4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate.

Molecular Properties

Compound Name4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate
PubChem CID71157134
Molecular FormulaC11H21FNO2S-
Molecular Weight250.36 g/mol
Exact Mass250.13
IUPAC Name4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate
SMILESNC1CCC(CF)CC1CCCCS(=O)[O-]
InChIInChI=1S/C11H22FNO2S/c12-8-9-4-5-11(13)10(7-9)3-1-2-6-16(14)15/h9-11H,1-8,13H2,(H,14,15)/p-1
InChIKeyJMVMACFTRCWZHS-UHFFFAOYSA-M
XLogP1.75
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate?
The IUPAC name of 4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate (CID 71157134) is 4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate.
What is the SMILES notation for 4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate?
The canonical SMILES for 4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate is NC1CCC(CF)CC1CCCCS(=O)[O-].
What is the InChIKey of 4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate?
The InChIKey is JMVMACFTRCWZHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22FNO2S/c12-8-9-4-5-11(13)10(7-9)3-1-2-6-16(14)15/h9-11H,1-8,13H2,(H,14,15)/p-1.
What are the key properties of 4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate?
4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate has a molecular weight of 250.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(fluoromethyl)cyclohexyl]butane-1-sulfinate is sourced from PubChem (CID 71157134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).