(4S)-3,3-difluoro-4-prop-2-ynoxypiperidine

C8H11F2NO — CID 172609873

IUPAC(4S)-3,3-difluoro-4-prop-2-ynoxypiperidine
SMILESC#CCO[C@H]1CCNCC1(F)F
InChIInChI=1S/C8H11F2NO/c1-2-5-12-7-3-4-11-6-8(7,9)10/h1,7,11H,3-6H2/t7-/m0/s1
InChIKeyBAILEBDCCMJAPP-ZETCQYMHSA-N
MW175.18 g/mol
LogP0.63
Rot. Bonds2

About (4S)-3,3-difluoro-4-prop-2-ynoxypiperidine

(4S)-3,3-difluoro-4-prop-2-ynoxypiperidine (PubChem CID 172609873) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is (4S)-3,3-difluoro-4-prop-2-ynoxypiperidine.

Molecular Properties

Compound Name(4S)-3,3-difluoro-4-prop-2-ynoxypiperidine
PubChem CID172609873
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(4S)-3,3-difluoro-4-prop-2-ynoxypiperidine
SMILESC#CCO[C@H]1CCNCC1(F)F
InChIInChI=1S/C8H11F2NO/c1-2-5-12-7-3-4-11-6-8(7,9)10/h1,7,11H,3-6H2/t7-/m0/s1
InChIKeyBAILEBDCCMJAPP-ZETCQYMHSA-N
XLogP0.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3,3-difluoro-4-propan-2-yloxypiperidine
CID 121261754
3,3-difluoro-4-(2-methylpropyl)piperidine;ethane
CID 160527245
3-prop-2-ynoxypiperidine
CID 45075367
ethyl 3,3-difluoropiperidine-4-carboxylate
CID 105446715
3,3-difluoro-4-propylpiperidine
CID 84651633
(4R)-3,3-difluoropiperidine-4-carboxylic acid;hydrochloride
CID 163342247
3-(3,3-difluoropiperidin-4-yl)propanoic acid
CID 105446725
3,3-difluoro-4-pyrrolidin-1-ylpiperidine;dihydrochloride
CID 129320018
3,3-difluoro-4-propan-2-ylpiperidine
CID 58394614
(4S)-3,3-difluoro-N,N-dimethylpiperidin-4-amine
CID 125499591
3,3-dimethyl-4-(2-methylpropoxy)piperidine
CID 130533487
3,3-difluoro-N-methoxypiperidine-4-carboxamide
CID 131047905

Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-difluoro-4-prop-2-ynoxypiperidine?
The IUPAC name of (4S)-3,3-difluoro-4-prop-2-ynoxypiperidine (CID 172609873) is (4S)-3,3-difluoro-4-prop-2-ynoxypiperidine.
What is the SMILES notation for (4S)-3,3-difluoro-4-prop-2-ynoxypiperidine?
The canonical SMILES for (4S)-3,3-difluoro-4-prop-2-ynoxypiperidine is C#CCO[C@H]1CCNCC1(F)F.
What is the InChIKey of (4S)-3,3-difluoro-4-prop-2-ynoxypiperidine?
The InChIKey is BAILEBDCCMJAPP-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11F2NO/c1-2-5-12-7-3-4-11-6-8(7,9)10/h1,7,11H,3-6H2/t7-/m0/s1.
What are the key properties of (4S)-3,3-difluoro-4-prop-2-ynoxypiperidine?
(4S)-3,3-difluoro-4-prop-2-ynoxypiperidine has a molecular weight of 175.18 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3-difluoro-4-prop-2-ynoxypiperidine is sourced from PubChem (CID 172609873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).