4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal

C10H13F2NO — CID 169183566

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal
SMILESCC(C)(C#CC=O)N1CCC(F)(F)C1
InChIInChI=1S/C10H13F2NO/c1-9(2,4-3-7-14)13-6-5-10(11,12)8-13/h7H,5-6,8H2,1-2H3
InChIKeyNUACRSFYXZVCMZ-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.31
Rot. Bonds1

About 4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal

4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal (PubChem CID 169183566) has the molecular formula C10H13F2NO and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal
PubChem CID169183566
Molecular FormulaC10H13F2NO
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal
SMILESCC(C)(C#CC=O)N1CCC(F)(F)C1
InChIInChI=1S/C10H13F2NO/c1-9(2,4-3-7-14)13-6-5-10(11,12)8-13/h7H,5-6,8H2,1-2H3
InChIKeyNUACRSFYXZVCMZ-UHFFFAOYSA-N
XLogP1.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-1-(2-methylsulfanylpropan-2-yl)pyrrolidine
CID 146621230
1-tert-butyl-3,3-difluoropyrrolidine;1-tert-butylpyrrolidine
CID 157050293
3,3-difluoro-1-(5-methylnonan-5-yl)pyrrolidine
CID 146621719
4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 150373605
(Z)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile
CID 155074042
4-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-2-ol
CID 130624309
2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylpropanal
CID 164644526
4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 154639203
3,3-difluoro-1-methylsulfanylpyrrolidine
CID 123776215
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate
CID 143752106
2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde;hydrochloride
CID 115017002

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal (CID 169183566) is 4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal is CC(C)(C#CC=O)N1CCC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal?
The InChIKey is NUACRSFYXZVCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO/c1-9(2,4-3-7-14)13-6-5-10(11,12)8-13/h7H,5-6,8H2,1-2H3.
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal?
4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal has a molecular weight of 201.22 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-ynal is sourced from PubChem (CID 169183566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).