3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine

C16H16F3NO — CID 103792435

IUPAC3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
SMILESFc1cc(F)c(CNCCCOc2ccccc2)cc1F
InChIInChI=1S/C16H16F3NO/c17-14-10-16(19)15(18)9-12(14)11-20-7-4-8-21-13-5-2-1-3-6-13/h1-3,5-6,9-10,20H,4,7-8,11H2
InChIKeyVHTRDRRFKXSNKT-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.66
Rot. Bonds7

About 3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine

3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine (PubChem CID 103792435) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
PubChem CID103792435
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
SMILESFc1cc(F)c(CNCCCOc2ccccc2)cc1F
InChIInChI=1S/C16H16F3NO/c17-14-10-16(19)15(18)9-12(14)11-20-7-4-8-21-13-5-2-1-3-6-13/h1-3,5-6,9-10,20H,4,7-8,11H2
InChIKeyVHTRDRRFKXSNKT-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile
CID 62380780
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol
CID 103992547
N-[(3-bromo-4-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 60691659
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
4-methyl-2-[(3-phenoxypropylamino)methyl]phenol
CID 63325396
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 79710112
4-methoxy-2-[(3-phenoxypropylamino)methyl]phenol
CID 62379116
N-[(2-bromophenyl)methyl]-2-phenoxyethanamine
CID 60657804
N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine
CID 82097799
2-chloro-6-[(3-phenoxypropylamino)methyl]phenol
CID 115904573
1-(2-chlorophenyl)-N-[(2,4,5-trifluorophenyl)methyl]methanamine
CID 103792288

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine?
The IUPAC name of 3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine (CID 103792435) is 3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine is Fc1cc(F)c(CNCCCOc2ccccc2)cc1F.
What is the InChIKey of 3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine?
The InChIKey is VHTRDRRFKXSNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c17-14-10-16(19)15(18)9-12(14)11-20-7-4-8-21-13-5-2-1-3-6-13/h1-3,5-6,9-10,20H,4,7-8,11H2.
What are the key properties of 3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine?
3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine has a molecular weight of 295.30 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 103792435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).