N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine

C16H24F3NO — CID 105351075

IUPACN-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine
SMILESCCCNCC(C)c1ccc(COC(C)C(F)(F)F)cc1
InChIInChI=1S/C16H24F3NO/c1-4-9-20-10-12(2)15-7-5-14(6-8-15)11-21-13(3)16(17,18)19/h5-8,12-13,20H,4,9-11H2,1-3H3
InChIKeyOHVALUVWZKBUHF-UHFFFAOYSA-N
MW303.37 g/mol
LogP4.26
Rot. Bonds8

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

N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine (PubChem CID 105351075) has the molecular formula C16H24F3NO and a molecular weight of 303.37 g/mol. Its IUPAC name is N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine
PubChem CID105351075
Molecular FormulaC16H24F3NO
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC NameN-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine
SMILESCCCNCC(C)c1ccc(COC(C)C(F)(F)F)cc1
InChIInChI=1S/C16H24F3NO/c1-4-9-20-10-12(2)15-7-5-14(6-8-15)11-21-13(3)16(17,18)19/h5-8,12-13,20H,4,9-11H2,1-3H3
InChIKeyOHVALUVWZKBUHF-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine
CID 105351077
2-[4-(2-methylbutan-2-yloxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349742
2-[4-(2-methoxyethoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349563
2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105350017
2-[4-(4-methylpentoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349722
2-[4-(cyclopropylmethoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349891
N-[2-[4-(butan-2-yloxymethyl)phenyl]propyl]-2-methylpropan-1-amine
CID 105350634
2-[4-(oxetan-3-yloxymethyl)phenyl]-N-propylpropan-1-amine
CID 102608263
N-[2-(4-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethyl]propan-1-amine
CID 66275084
N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 102773778
2-[4-(furan-2-ylmethoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349096
N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 66276951

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine?
The IUPAC name of N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine (CID 105351075) is N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine.
What is the SMILES notation for N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine?
The canonical SMILES for N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine is CCCNCC(C)c1ccc(COC(C)C(F)(F)F)cc1.
What is the InChIKey of N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine?
The InChIKey is OHVALUVWZKBUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO/c1-4-9-20-10-12(2)15-7-5-14(6-8-15)11-21-13(3)16(17,18)19/h5-8,12-13,20H,4,9-11H2,1-3H3.
What are the key properties of N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine?
N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine has a molecular weight of 303.37 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine is sourced from PubChem (CID 105351075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).