1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol

C9H13Cl3F3NO3S — CID 134101402

IUPAC1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol
SMILESO=S(=O)(CC(O)(C(F)(F)F)C(Cl)(Cl)Cl)N1CCCCC1
InChIInChI=1S/C9H13Cl3F3NO3S/c10-8(11,12)7(17,9(13,14)15)6-20(18,19)16-4-2-1-3-5-16/h17H,1-6H2
InChIKeyBXSKULXWGNITNU-UHFFFAOYSA-N
MW378.63 g/mol
LogP2.47
Rot. Bonds3

About 1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol

1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol (PubChem CID 134101402) has the molecular formula C9H13Cl3F3NO3S and a molecular weight of 378.63 g/mol. Its IUPAC name is 1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol
PubChem CID134101402
Molecular FormulaC9H13Cl3F3NO3S
Molecular Weight378.63 g/mol
Exact Mass376.96
IUPAC Name1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol
SMILESO=S(=O)(CC(O)(C(F)(F)F)C(Cl)(Cl)Cl)N1CCCCC1
InChIInChI=1S/C9H13Cl3F3NO3S/c10-8(11,12)7(17,9(13,14)15)6-20(18,19)16-4-2-1-3-5-16/h17H,1-6H2
InChIKeyBXSKULXWGNITNU-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.63
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-pyrrolidin-1-ylsulfonylpropan-2-amine
CID 82077362
2-(azepan-1-ylsulfonyl)ethanesulfonyl chloride
CID 165475141
1-(6-piperidin-1-ylsulfonylhexylsulfonyl)piperidine
CID 4599987
1-(3-methylbutylsulfonyl)piperidine
CID 58689013
2-(azepan-1-ylsulfonyl)ethanamine
CID 22692377
2-(azetidin-1-ylsulfonyl)acetic acid
CID 43440211
5-(azepan-1-ylsulfonyl)pentanoyl chloride
CID 28704871
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
piperidine-1-sulfonic acid
CID 558632
1-(2-pyrrolidin-1-ylethylsulfonyl)piperidine
CID 90877511
1-(2-methylsulfonylethylsulfonyl)azepane
CID 64592112
3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate
CID 59445695

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol?
The IUPAC name of 1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol (CID 134101402) is 1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol.
What is the SMILES notation for 1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol?
The canonical SMILES for 1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol is O=S(=O)(CC(O)(C(F)(F)F)C(Cl)(Cl)Cl)N1CCCCC1.
What is the InChIKey of 1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol?
The InChIKey is BXSKULXWGNITNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3F3NO3S/c10-8(11,12)7(17,9(13,14)15)6-20(18,19)16-4-2-1-3-5-16/h17H,1-6H2.
What are the key properties of 1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol?
1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol has a molecular weight of 378.63 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-3,3,3-trifluoro-2-(piperidin-1-ylsulfonylmethyl)propan-2-ol is sourced from PubChem (CID 134101402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).