3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine

C18H34F2N2 — CID 170569488

IUPAC3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
SMILESC=C(CN1CCC(CCCCC(C)C)C(F)(F)C1)NC(C)C
InChIInChI=1S/C18H34F2N2/c1-14(2)8-6-7-9-17-10-11-22(13-18(17,19)20)12-16(5)21-15(3)4/h14-15,17,21H,5-13H2,1-4H3
InChIKeyZKHFDLKSVCKYNU-UHFFFAOYSA-N
MW316.48 g/mol
LogP4.67
Rot. Bonds9

About 3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine

3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine (PubChem CID 170569488) has the molecular formula C18H34F2N2 and a molecular weight of 316.48 g/mol. Its IUPAC name is 3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine.

Molecular Properties

Compound Name3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
PubChem CID170569488
Molecular FormulaC18H34F2N2
Molecular Weight316.48 g/mol
Exact Mass316.27
IUPAC Name3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
SMILESC=C(CN1CCC(CCCCC(C)C)C(F)(F)C1)NC(C)C
InChIInChI=1S/C18H34F2N2/c1-14(2)8-6-7-9-17-10-11-22(13-18(17,19)20)12-16(5)21-15(3)4/h14-15,17,21H,5-13H2,1-4H3
InChIKeyZKHFDLKSVCKYNU-UHFFFAOYSA-N
XLogP4.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[3-(5-methylhexyl)piperidin-1-yl]prop-1-en-2-amine
CID 170569567
3-(8-azaspiro[4.5]decan-8-yl)-N-propan-2-ylprop-1-en-2-amine;ethane;2-methylpentane
CID 170569656
N-propan-2-yl-3-[4-(3-propan-2-yloxypropyl)piperidin-1-yl]prop-1-en-2-amine
CID 170569679
2-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-N-propan-2-ylacetamide
CID 163806507
2-[4-(methylaminomethyl)piperidin-1-yl]-N-(6-methylheptan-2-yl)acetamide
CID 63248800
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-propan-2-ylacetamide
CID 120774308
3,3-difluoro-1-propan-2-yl-4-propylpiperidine
CID 162618217
4-[4-(6-methylheptyl)piperidin-1-yl]butan-1-ol
CID 71395080
2-[3,3-dimethyl-1-(3-methylbutyl)piperidin-4-yl]ethanamine
CID 117024798
N-[1-(3,3-difluoropyrrolidin-1-yl)ethenyl]propan-2-amine
CID 118390755
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-(5-methylhexan-2-yl)acetamide
CID 55168100
N-methyl-N-propan-2-yl-2-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]acetamide
CID 63848072

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine?
The IUPAC name of 3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine (CID 170569488) is 3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine.
What is the SMILES notation for 3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine?
The canonical SMILES for 3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine is C=C(CN1CCC(CCCCC(C)C)C(F)(F)C1)NC(C)C.
What is the InChIKey of 3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine?
The InChIKey is ZKHFDLKSVCKYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F2N2/c1-14(2)8-6-7-9-17-10-11-22(13-18(17,19)20)12-16(5)21-15(3)4/h14-15,17,21H,5-13H2,1-4H3.
What are the key properties of 3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine?
3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine has a molecular weight of 316.48 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine is sourced from PubChem (CID 170569488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).