N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine

C16H16F3N — CID 115503150

IUPACN-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-c2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C16H16F3N/c1-10(2)20-9-11-3-5-12(6-4-11)13-7-15(18)16(19)8-14(13)17/h3-8,10,20H,9H2,1-2H3
InChIKeyQBWLDQOUYPYBRV-UHFFFAOYSA-N
MW279.31 g/mol
LogP4.27
Rot. Bonds4

About N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine

N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine (PubChem CID 115503150) has the molecular formula C16H16F3N and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine
PubChem CID115503150
Molecular FormulaC16H16F3N
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC NameN-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-c2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C16H16F3N/c1-10(2)20-9-11-3-5-12(6-4-11)13-7-15(18)16(19)8-14(13)17/h3-8,10,20H,9H2,1-2H3
InChIKeyQBWLDQOUYPYBRV-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]propan-2-amine
CID 79732388
N-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-2-amine
CID 54911501
N-[[4-fluoro-3-(4-propan-2-ylphenyl)phenyl]methyl]propan-2-amine
CID 63424500
N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]ethanamine
CID 115503166
N-[[4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-2-amine
CID 54911620
N-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]propan-2-amine
CID 115504916
N-[[3-(3,5-difluorophenyl)-4-fluorophenyl]methyl]propan-2-amine
CID 61026035
N-[[3-(2,4-difluoro-5-methylphenyl)phenyl]methyl]propan-2-amine
CID 79732899
N-[[3-(2,4-difluoro-5-methylphenyl)-4-methylphenyl]methyl]propan-2-amine
CID 105410097
N-[[4-(3-bromo-2-fluorophenyl)phenyl]methyl]propan-2-amine
CID 106646381
N-[[3-(2,3-dihydro-1H-inden-5-yl)-4-fluorophenyl]methyl]propan-2-amine
CID 63428027
N-[[3-(2,5-difluorophenyl)-4-fluorophenyl]methyl]propan-2-amine
CID 61033377

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine (CID 115503150) is N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(-c2cc(F)c(F)cc2F)cc1.
What is the InChIKey of N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine?
The InChIKey is QBWLDQOUYPYBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N/c1-10(2)20-9-11-3-5-12(6-4-11)13-7-15(18)16(19)8-14(13)17/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine?
N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine has a molecular weight of 279.31 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 115503150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).