4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine

C9H19F3N2O — CID 115520240

IUPAC4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine
SMILESCOCCC(N)CNCCCC(F)(F)F
InChIInChI=1S/C9H19F3N2O/c1-15-6-3-8(13)7-14-5-2-4-9(10,11)12/h8,14H,2-7,13H2,1H3
InChIKeyGFUCFRCAFPANPX-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.28
Rot. Bonds8

About 4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine

4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine (PubChem CID 115520240) has the molecular formula C9H19F3N2O and a molecular weight of 228.26 g/mol. Its IUPAC name is 4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine.

Molecular Properties

Compound Name4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine
PubChem CID115520240
Molecular FormulaC9H19F3N2O
Molecular Weight228.26 g/mol
Exact Mass228.14
IUPAC Name4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine
SMILESCOCCC(N)CNCCCC(F)(F)F
InChIInChI=1S/C9H19F3N2O/c1-15-6-3-8(13)7-14-5-2-4-9(10,11)12/h8,14H,2-7,13H2,1H3
InChIKeyGFUCFRCAFPANPX-UHFFFAOYSA-N
XLogP1.28
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-1-N-propylbutane-1,2-diamine
CID 62477493
4,4,4-trifluoro-N-(4-methoxybutyl)butan-1-amine
CID 115513641
4-methoxy-1-N-(2,2,3,3-tetrafluoropropyl)butane-1,2-diamine
CID 106293951
5-methoxy-1-N-octylpentane-1,2-diamine
CID 113337399
1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine
CID 115520181
4-methoxy-1-N-(3-methyl-2-propan-2-ylbutyl)butane-1,2-diamine
CID 102913664
2,3,3-trimethyl-N-(4,4,4-trifluorobutyl)butan-1-amine
CID 83143358
2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine
CID 115520367
2-amino-3-(4,4,4-trifluorobutylamino)propanamide
CID 103261924
1-methoxy-6-(2,2,2-trifluoroethoxy)hexan-3-amine
CID 115003130
4-methyl-N-(4,4,4-trifluorobutyl)pentan-1-amine
CID 115513588
N-(2-methylpropyl)-4-(4,4,4-trifluorobutoxy)pentan-1-amine
CID 82793365

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine?
The IUPAC name of 4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine (CID 115520240) is 4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine.
What is the SMILES notation for 4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine?
The canonical SMILES for 4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine is COCCC(N)CNCCCC(F)(F)F.
What is the InChIKey of 4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine?
The InChIKey is GFUCFRCAFPANPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N2O/c1-15-6-3-8(13)7-14-5-2-4-9(10,11)12/h8,14H,2-7,13H2,1H3.
What are the key properties of 4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine?
4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine has a molecular weight of 228.26 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine is sourced from PubChem (CID 115520240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).