N-but-2-ynyl-3,3-difluorobutan-1-amine

C8H13F2N — CID 131227219

IUPACN-but-2-ynyl-3,3-difluorobutan-1-amine
SMILESCC#CCNCCC(C)(F)F
InChIInChI=1S/C8H13F2N/c1-3-4-6-11-7-5-8(2,9)10/h11H,5-7H2,1-2H3
InChIKeyKOQUMOXBRSFEQW-UHFFFAOYSA-N
MW161.19 g/mol
LogP1.64
Rot. Bonds4

About N-but-2-ynyl-3,3-difluorobutan-1-amine

N-but-2-ynyl-3,3-difluorobutan-1-amine (PubChem CID 131227219) has the molecular formula C8H13F2N and a molecular weight of 161.19 g/mol. Its IUPAC name is N-but-2-ynyl-3,3-difluorobutan-1-amine.

Molecular Properties

Compound NameN-but-2-ynyl-3,3-difluorobutan-1-amine
PubChem CID131227219
Molecular FormulaC8H13F2N
Molecular Weight161.19 g/mol
Exact Mass161.10
IUPAC NameN-but-2-ynyl-3,3-difluorobutan-1-amine
SMILESCC#CCNCCC(C)(F)F
InChIInChI=1S/C8H13F2N/c1-3-4-6-11-7-5-8(2,9)10/h11H,5-7H2,1-2H3
InChIKeyKOQUMOXBRSFEQW-UHFFFAOYSA-N
XLogP1.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3,3-trifluoropropyl)pent-3-yn-1-amine
CID 104806864
N-(2,2,3,3-tetrafluoropropyl)but-2-yn-1-amine
CID 106292221
1-(but-2-ynylamino)-2-methylpropan-2-ol
CID 65106731
N-but-2-ynyl-N',N'-dimethylethane-1,2-diamine
CID 62311533
4-(but-2-ynylamino)-3,3-dimethylbutan-1-ol
CID 106146857
tert-butyl N-[2-(but-2-ynylamino)ethyl]carbamate
CID 115866342
3,3-dimethyl-N-propyloct-6-yn-1-amine
CID 104813839
N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine
CID 116643936
N-but-2-ynyl-4-methylpent-3-en-1-amine
CID 131227652
6,6,6-trifluorohex-2-yne
CID 87758944
3-methyl-1-(propylamino)oct-6-yn-3-ol
CID 104813083
1-(1,1-difluoroethoxy)but-2-yne
CID 90125016

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-3,3-difluorobutan-1-amine?
The IUPAC name of N-but-2-ynyl-3,3-difluorobutan-1-amine (CID 131227219) is N-but-2-ynyl-3,3-difluorobutan-1-amine.
What is the SMILES notation for N-but-2-ynyl-3,3-difluorobutan-1-amine?
The canonical SMILES for N-but-2-ynyl-3,3-difluorobutan-1-amine is CC#CCNCCC(C)(F)F.
What is the InChIKey of N-but-2-ynyl-3,3-difluorobutan-1-amine?
The InChIKey is KOQUMOXBRSFEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N/c1-3-4-6-11-7-5-8(2,9)10/h11H,5-7H2,1-2H3.
What are the key properties of N-but-2-ynyl-3,3-difluorobutan-1-amine?
N-but-2-ynyl-3,3-difluorobutan-1-amine has a molecular weight of 161.19 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-3,3-difluorobutan-1-amine is sourced from PubChem (CID 131227219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).