4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine

C15H22F3NO2 — CID 79037389

IUPAC4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine
SMILESCOc1cc(CNCCCC(F)(F)F)ccc1OC(C)C
InChIInChI=1S/C15H22F3NO2/c1-11(2)21-13-6-5-12(9-14(13)20-3)10-19-8-4-7-15(16,17)18/h5-6,9,11,19H,4,7-8,10H2,1-3H3
InChIKeyKPUDCNAZXRPATC-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.91
Rot. Bonds8

About 4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine

4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine (PubChem CID 79037389) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine
PubChem CID79037389
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine
SMILESCOc1cc(CNCCCC(F)(F)F)ccc1OC(C)C
InChIInChI=1S/C15H22F3NO2/c1-11(2)21-13-6-5-12(9-14(13)20-3)10-19-8-4-7-15(16,17)18/h5-6,9,11,19H,4,7-8,10H2,1-3H3
InChIKeyKPUDCNAZXRPATC-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-phenylethanamine
CID 39422750
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine
CID 63226297
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584619
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632567
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 28611814
1-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 43391975
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115623081
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 29044259
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3,3,3-trifluoropropan-1-amine
CID 63225927
4-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]phenol
CID 43742604
1-methoxy-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 115608160

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine (CID 79037389) is 4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine is COc1cc(CNCCCC(F)(F)F)ccc1OC(C)C.
What is the InChIKey of 4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine?
The InChIKey is KPUDCNAZXRPATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO2/c1-11(2)21-13-6-5-12(9-14(13)20-3)10-19-8-4-7-15(16,17)18/h5-6,9,11,19H,4,7-8,10H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine has a molecular weight of 305.34 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 79037389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).