N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine

C15H22F3NO — CID 64553318

IUPACN-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)c(OCCC(F)(F)F)c(C)c1
InChIInChI=1S/C15H22F3NO/c1-4-6-19-10-13-8-11(2)14(12(3)9-13)20-7-5-15(16,17)18/h8-9,19H,4-7,10H2,1-3H3
InChIKeyDGOXZGRVNKKKBX-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.13
Rot. Bonds7

About N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine

N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine (PubChem CID 64553318) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
PubChem CID64553318
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC NameN-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)c(OCCC(F)(F)F)c(C)c1
InChIInChI=1S/C15H22F3NO/c1-4-6-19-10-13-8-11(2)14(12(3)9-13)20-7-5-15(16,17)18/h8-9,19H,4-7,10H2,1-3H3
InChIKeyDGOXZGRVNKKKBX-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.13
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-[(4-ethoxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 43276749
N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine
CID 114471398
N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine
CID 115513284
N-[[3,5-dimethyl-4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 43276751
N-[[4-(3-ethoxypropoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
CID 65176339
N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735
N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449704
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
CID 43276745
3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol
CID 114491559
N-[(3,5-dimethyl-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 63062027
N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032859
1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928760

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine (CID 64553318) is N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(C)c(OCCC(F)(F)F)c(C)c1.
What is the InChIKey of N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine?
The InChIKey is DGOXZGRVNKKKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-4-6-19-10-13-8-11(2)14(12(3)9-13)20-7-5-15(16,17)18/h8-9,19H,4-7,10H2,1-3H3.
What are the key properties of N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine?
N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine has a molecular weight of 289.34 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 64553318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).