1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol

C12H15F3N2O4 — CID 110009760

IUPAC1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol
SMILESCOc1cc(CN(C)CC(O)C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N2O4/c1-16(7-11(18)12(13,14)15)6-8-3-4-9(17(19)20)10(5-8)21-2/h3-5,11,18H,6-7H2,1-2H3
InChIKeyBGAROCHWRQQTLG-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.96
Rot. Bonds6

About 1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol

1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol (PubChem CID 110009760) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol
PubChem CID110009760
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol
SMILESCOc1cc(CN(C)CC(O)C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N2O4/c1-16(7-11(18)12(13,14)15)6-8-3-4-9(17(19)20)10(5-8)21-2/h3-5,11,18H,6-7H2,1-2H3
InChIKeyBGAROCHWRQQTLG-UHFFFAOYSA-N
XLogP1.96
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine
CID 112754433
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
3-[benzyl(methyl)amino]-1,1,1-trifluoropropan-2-ol
CID 2765888
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
(3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703794
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol (CID 110009760) is 1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol is COc1cc(CN(C)CC(O)C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol?
The InChIKey is BGAROCHWRQQTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-16(7-11(18)12(13,14)15)6-8-3-4-9(17(19)20)10(5-8)21-2/h3-5,11,18H,6-7H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol?
1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol has a molecular weight of 308.26 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(3-methoxy-4-nitrophenyl)methyl-methylamino]propan-2-ol is sourced from PubChem (CID 110009760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).