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

C16H16F3N — CID 61032745

IUPACN-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2cc(F)ccc2F)ccc1F
InChIInChI=1S/C16H16F3N/c1-2-7-20-10-12-8-11(3-5-15(12)18)14-9-13(17)4-6-16(14)19/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyTUQIXBQRWDPHNR-UHFFFAOYSA-N
MW279.31 g/mol
LogP4.27
Rot. Bonds5

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

N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine (PubChem CID 61032745) has the molecular formula C16H16F3N and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine
PubChem CID61032745
Molecular FormulaC16H16F3N
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC NameN-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2cc(F)ccc2F)ccc1F
InChIInChI=1S/C16H16F3N/c1-2-7-20-10-12-8-11(3-5-15(12)18)14-9-13(17)4-6-16(14)19/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyTUQIXBQRWDPHNR-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-[[2-fluoro-5-(2,4,5-trimethylphenyl)phenyl]methyl]propan-1-amine
CID 64984782
N-[[5-(2,4-difluorophenyl)-2-fluorophenyl]methyl]ethanamine
CID 61032625
N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine
CID 63424801
N-[[5-(2-ethoxyphenyl)-2-fluorophenyl]methyl]propan-1-amine
CID 62801701
N-[[2-fluoro-5-(4-methoxy-2-methylphenyl)phenyl]methyl]propan-1-amine
CID 61033006
N-[[2-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]methyl]ethanamine
CID 54911835
N-[(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 61033992
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81446655
N-[[5-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
CID 105395708
N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
CID 105395768
N-[[2-fluoro-5-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63887724
N-[[2-fluoro-5-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 63428466

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine (CID 61032745) is N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine is CCCNCc1cc(-c2cc(F)ccc2F)ccc1F.
What is the InChIKey of N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine?
The InChIKey is TUQIXBQRWDPHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N/c1-2-7-20-10-12-8-11(3-5-15(12)18)14-9-13(17)4-6-16(14)19/h3-6,8-9,20H,2,7,10H2,1H3.
What are the key properties of N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine?
N-[[5-(2,5-difluorophenyl)-2-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-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 61032745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).