N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine

C16H16F3N — CID 81446655

IUPACN-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cc(F)ccc2F)c(F)c1
InChIInChI=1S/C16H16F3N/c1-2-7-20-10-11-3-5-13(16(19)8-11)14-9-12(17)4-6-15(14)18/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyNTXZCFFISOHNAJ-UHFFFAOYSA-N
MW279.31 g/mol
LogP4.27
Rot. Bonds5

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

N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine (PubChem CID 81446655) has the molecular formula C16H16F3N and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
PubChem CID81446655
Molecular FormulaC16H16F3N
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC NameN-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cc(F)ccc2F)c(F)c1
InChIInChI=1S/C16H16F3N/c1-2-7-20-10-11-3-5-13(16(19)8-11)14-9-12(17)4-6-15(14)18/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyNTXZCFFISOHNAJ-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-fluoro-4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]propan-1-amine
CID 81431993
N-[[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447730
N-[[4-(2-ethoxyphenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81432612
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]cyclopropanamine
CID 81447955
N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine
CID 61032745
N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine
CID 81447253
N-[[3-fluoro-4-(3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447432
CID 171637673
CID 171637673
N-[[4-fluoro-3-(2,4,6-trimethylphenyl)phenyl]methyl]propan-1-amine
CID 63425094
N-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 112749809
N-[[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 107687145
N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
CID 81447351

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine (CID 81446655) is N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(-c2cc(F)ccc2F)c(F)c1.
What is the InChIKey of N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine?
The InChIKey is NTXZCFFISOHNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N/c1-2-7-20-10-11-3-5-13(16(19)8-11)14-9-12(17)4-6-15(14)18/h3-6,8-9,20H,2,7,10H2,1H3.
What are the key properties of N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine?
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine has a molecular weight of 279.31 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 81446655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).