N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine

C16H16Cl2FN — CID 105395768

IUPACN-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1-c1cc(F)ccc1Cl
InChIInChI=1S/C16H16Cl2FN/c1-2-7-20-10-11-3-4-12(17)8-14(11)15-9-13(19)5-6-16(15)18/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyOMQBHWSKCWZUOH-UHFFFAOYSA-N
MW312.22 g/mol
LogP5.30
Rot. Bonds5

About N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine

N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine (PubChem CID 105395768) has the molecular formula C16H16Cl2FN and a molecular weight of 312.22 g/mol. Its IUPAC name is N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
PubChem CID105395768
Molecular FormulaC16H16Cl2FN
Molecular Weight312.22 g/mol
Exact Mass311.06
IUPAC NameN-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1-c1cc(F)ccc1Cl
InChIInChI=1S/C16H16Cl2FN/c1-2-7-20-10-11-3-4-12(17)8-14(11)15-9-13(19)5-6-16(15)18/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyOMQBHWSKCWZUOH-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.22
LogP ≤ 55.30
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-[[5-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
CID 105395708
N-[[2-(2,5-dichlorophenyl)phenyl]methyl]propan-1-amine
CID 63424612
N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine
CID 115504137
N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine
CID 61032745
1,4-dichloro-2-(5-fluoro-2-methylphenyl)benzene
CID 118990356
N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 82803406
N-[(4-fluoro-2-pyridin-2-ylphenyl)methyl]propan-1-amine
CID 114060229
N-[[4-chloro-2-(2-chloro-4,5-dimethylphenyl)phenyl]methyl]ethanamine
CID 115484378
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 4723557
N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine
CID 66159702
N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine
CID 114060312
N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine
CID 106659194

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine (CID 105395768) is N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)cc1-c1cc(F)ccc1Cl.
What is the InChIKey of N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine?
The InChIKey is OMQBHWSKCWZUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN/c1-2-7-20-10-11-3-4-12(17)8-14(11)15-9-13(19)5-6-16(15)18/h3-6,8-9,20H,2,7,10H2,1H3.
What are the key properties of N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine?
N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine has a molecular weight of 312.22 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 105395768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).