N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine

C15H22F3NO2 — CID 66276951

IUPACN-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)c(COC(C)C(F)(F)F)c1
InChIInChI=1S/C15H22F3NO2/c1-4-7-19-9-12-5-6-14(20-3)13(8-12)10-21-11(2)15(16,17)18/h5-6,8,11,19H,4,7,9-10H2,1-3H3
InChIKeyAZRURVDSRKFPEV-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.66
Rot. Bonds8

About N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine

N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine (PubChem CID 66276951) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
PubChem CID66276951
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC NameN-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)c(COC(C)C(F)(F)F)c1
InChIInChI=1S/C15H22F3NO2/c1-4-7-19-9-12-5-6-14(20-3)13(8-12)10-21-11(2)15(16,17)18/h5-6,8,11,19H,4,7,9-10H2,1-3H3
InChIKeyAZRURVDSRKFPEV-UHFFFAOYSA-N
XLogP3.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 102773778
N-[[3-(butan-2-yloxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62018205
N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine
CID 62017264
N-[[4-methoxy-3-(phenoxymethyl)phenyl]methyl]propan-1-amine
CID 62016883
4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
CID 66276996
N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80734065
N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine
CID 64647084
N-[(4-methoxy-3-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 107890766
N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine
CID 105351075
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N-[[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine
CID 66275313
N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 82005147

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine (CID 66276951) is N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OC)c(COC(C)C(F)(F)F)c1.
What is the InChIKey of N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine?
The InChIKey is AZRURVDSRKFPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO2/c1-4-7-19-9-12-5-6-14(20-3)13(8-12)10-21-11(2)15(16,17)18/h5-6,8,11,19H,4,7,9-10H2,1-3H3.
What are the key properties of N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine?
N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine has a molecular weight of 305.34 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66276951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).