4,4,4-trifluoro-1,1-dimethoxybutan-2-amine

C6H12F3NO2 — CID 19364765

IUPAC4,4,4-trifluoro-1,1-dimethoxybutan-2-amine
SMILESCOC(OC)C(N)CC(F)(F)F
InChIInChI=1S/C6H12F3NO2/c1-11-5(12-2)4(10)3-6(7,8)9/h4-5H,3,10H2,1-2H3
InChIKeyFBHIORHNKMXEQJ-UHFFFAOYSA-N
MW187.16 g/mol
LogP0.88
Rot. Bonds4

About 4,4,4-trifluoro-1,1-dimethoxybutan-2-amine

4,4,4-trifluoro-1,1-dimethoxybutan-2-amine (PubChem CID 19364765) has the molecular formula C6H12F3NO2 and a molecular weight of 187.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-1,1-dimethoxybutan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1,1-dimethoxybutan-2-amine
PubChem CID19364765
Molecular FormulaC6H12F3NO2
Molecular Weight187.16 g/mol
Exact Mass187.08
IUPAC Name4,4,4-trifluoro-1,1-dimethoxybutan-2-amine
SMILESCOC(OC)C(N)CC(F)(F)F
InChIInChI=1S/C6H12F3NO2/c1-11-5(12-2)4(10)3-6(7,8)9/h4-5H,3,10H2,1-2H3
InChIKeyFBHIORHNKMXEQJ-UHFFFAOYSA-N
XLogP0.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethoxybutan-2-amine;hydrochloride
CID 86775568
1,1,1,3-tetrafluoro-3-methoxypropane
CID 141176664
4,4,4-trifluoro-2-methoxybutan-1-amine
CID 105430601
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
CID 87855396
1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 79492941
1,1,1,4,5,5-hexafluoro-3-methoxypentane
CID 54318379
1,1-dimethoxyhex-4-yn-2-amine
CID 79492212
(2S,3R)-1,1,1-trifluoro-2-methoxypentan-3-amine
CID 170384161
1,1-dimethoxyheptan-2-amine
CID 79492627
6,6,6-trifluorohexane-2,4-diamine
CID 118321950
1,1,1-trifluoro-6-methoxy-6-methylheptan-4-amine
CID 103027354

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1,1-dimethoxybutan-2-amine?
The IUPAC name of 4,4,4-trifluoro-1,1-dimethoxybutan-2-amine (CID 19364765) is 4,4,4-trifluoro-1,1-dimethoxybutan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-1,1-dimethoxybutan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-1,1-dimethoxybutan-2-amine is COC(OC)C(N)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1,1-dimethoxybutan-2-amine?
The InChIKey is FBHIORHNKMXEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2/c1-11-5(12-2)4(10)3-6(7,8)9/h4-5H,3,10H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1,1-dimethoxybutan-2-amine?
4,4,4-trifluoro-1,1-dimethoxybutan-2-amine has a molecular weight of 187.16 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1,1-dimethoxybutan-2-amine is sourced from PubChem (CID 19364765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).