1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine

C12H16F3NO3 — CID 79492941

IUPAC1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
SMILESCOC(OC)C(N)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3/c1-17-11(18-2)10(16)7-8-3-5-9(6-4-8)19-12(13,14)15/h3-6,10-11H,7,16H2,1-2H3
InChIKeyHMOMTNKDZRZECB-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.07
Rot. Bonds6

About 1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine

1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine (PubChem CID 79492941) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
PubChem CID79492941
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
SMILESCOC(OC)C(N)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3/c1-17-11(18-2)10(16)7-8-3-5-9(6-4-8)19-12(13,14)15/h3-6,10-11H,7,16H2,1-2H3
InChIKeyHMOMTNKDZRZECB-UHFFFAOYSA-N
XLogP2.07
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 64573058
4-methyl-5-[4-(trifluoromethoxy)phenyl]pentan-2-amine
CID 64718513
1-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 62608696
1-(2,2,3,3-tetramethylcyclopropyl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 115843444
1-propan-2-yloxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 105136604
[4-methoxy-4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]hydrazine
CID 103025250
1-(1-ethylcyclopentyl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 115843446
1-(3-methylfuran-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 104804388
3-methoxy-N-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-amine
CID 79616456
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-ol
CID 105088105
1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 65132270
1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene
CID 66048084

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine?
The IUPAC name of 1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine (CID 79492941) is 1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine is COC(OC)C(N)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine?
The InChIKey is HMOMTNKDZRZECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-17-11(18-2)10(16)7-8-3-5-9(6-4-8)19-12(13,14)15/h3-6,10-11H,7,16H2,1-2H3.
What are the key properties of 1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine?
1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine has a molecular weight of 279.26 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 79492941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).