N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine

C17H18Cl2FN — CID 63478494

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine
SMILESCCC(NC(C)c1c(Cl)ccc(F)c1Cl)c1ccccc1
InChIInChI=1S/C17H18Cl2FN/c1-3-15(12-7-5-4-6-8-12)21-11(2)16-13(18)9-10-14(20)17(16)19/h4-11,15,21H,3H2,1-2H3
InChIKeyCLHSHWGIERYGFQ-UHFFFAOYSA-N
MW326.24 g/mol
LogP5.93
Rot. Bonds5

About N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine (PubChem CID 63478494) has the molecular formula C17H18Cl2FN and a molecular weight of 326.24 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine
PubChem CID63478494
Molecular FormulaC17H18Cl2FN
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine
SMILESCCC(NC(C)c1c(Cl)ccc(F)c1Cl)c1ccccc1
InChIInChI=1S/C17H18Cl2FN/c1-3-15(12-7-5-4-6-8-12)21-11(2)16-13(18)9-10-14(20)17(16)19/h4-11,15,21H,3H2,1-2H3
InChIKeyCLHSHWGIERYGFQ-UHFFFAOYSA-N
XLogP5.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.24
LogP ≤ 55.93
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

1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 43674019
N-[(1R)-1-(2-fluorophenyl)ethyl]-1-phenylpropan-1-amine
CID 81380238
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine
CID 113424478
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-phenylpropan-1-amine
CID 81366125
2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945746
(1R)-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-pyridin-2-ylethanamine
CID 81402040
2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol
CID 107710624
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine
CID 114415090
1-phenyl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 43712916
1-(4-chlorophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81352929
1-(2,6-dichloro-3-fluorophenyl)-N-(dicyclopropylmethyl)ethanamine
CID 43545128

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine (CID 63478494) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine is CCC(NC(C)c1c(Cl)ccc(F)c1Cl)c1ccccc1.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine?
The InChIKey is CLHSHWGIERYGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FN/c1-3-15(12-7-5-4-6-8-12)21-11(2)16-13(18)9-10-14(20)17(16)19/h4-11,15,21H,3H2,1-2H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine has a molecular weight of 326.24 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine is sourced from PubChem (CID 63478494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).