N-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine

C9H17F3N2 — CID 116680313

IUPACN-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCCC1CNC1
InChIInChI=1S/C9H17F3N2/c10-9(11,12)3-1-4-13-5-2-8-6-14-7-8/h8,13-14H,1-7H2
InChIKeyHKQFMVQTVFSGDM-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.53
Rot. Bonds6

About N-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine

N-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 116680313) has the molecular formula C9H17F3N2 and a molecular weight of 210.24 g/mol. Its IUPAC name is N-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine
PubChem CID116680313
Molecular FormulaC9H17F3N2
Molecular Weight210.24 g/mol
Exact Mass210.13
IUPAC NameN-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCCC1CNC1
InChIInChI=1S/C9H17F3N2/c10-9(11,12)3-1-4-13-5-2-8-6-14-7-8/h8,13-14H,1-7H2
InChIKeyHKQFMVQTVFSGDM-UHFFFAOYSA-N
XLogP1.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513664
N-(4,4,4-trifluorobutyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 115520284
N'-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115513666
N-(cyclohexylmethyl)-4,4,4-trifluorobutan-1-amine
CID 115486702
N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine
CID 115520274
N-(2-cyclopropylethyl)-3-fluoropropan-1-amine
CID 81106705
N-[2-(azetidin-3-yl)ethyl]-2,2-dimethylheptan-1-amine
CID 116680290
N-(azetidin-3-ylmethyl)-2-cyclohexylethanamine
CID 115207859
N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 87890415
4-propyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
CID 79039992
3,3,3-trifluoro-N-[2-(oxolan-3-yl)ethyl]propan-1-amine
CID 102672424
N'-cyclopropyl-N-(5,5,5-trifluoropentyl)ethane-1,2-diamine
CID 115520291

Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine (CID 116680313) is N-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine is FC(F)(F)CCCNCCC1CNC1.
What is the InChIKey of N-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is HKQFMVQTVFSGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2/c10-9(11,12)3-1-4-13-5-2-8-6-14-7-8/h8,13-14H,1-7H2.
What are the key properties of N-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
N-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 210.24 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidin-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 116680313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).