N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine

C13H16Cl2FN — CID 63477411

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine
SMILESCC(NC1CC1(C)C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FN/c1-7(17-12-6-13(12,2)3)8-4-11(16)10(15)5-9(8)14/h4-5,7,12,17H,6H2,1-3H3
InChIKeyYJCRPLZYSPBAQX-UHFFFAOYSA-N
MW276.18 g/mol
LogP4.58
Rot. Bonds3

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine (PubChem CID 63477411) has the molecular formula C13H16Cl2FN and a molecular weight of 276.18 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine
PubChem CID63477411
Molecular FormulaC13H16Cl2FN
Molecular Weight276.18 g/mol
Exact Mass275.06
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine
SMILESCC(NC1CC1(C)C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FN/c1-7(17-12-6-13(12,2)3)8-4-11(16)10(15)5-9(8)14/h4-5,7,12,17H,6H2,1-3H3
InChIKeyYJCRPLZYSPBAQX-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 54.58
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-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine
CID 63994308
(1R)-1-cyclopentyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]ethanamine
CID 81396255
5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one
CID 64654470
2-[1-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]cyclopropyl]ethanol
CID 114750621
1-butan-2-yl-2,4-dichloro-5-fluorobenzene
CID 118487381
1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907786
1-(2,4-dichloro-5-fluorophenyl)-N-ethoxyethanamine
CID 82709029
N-(2-cyclohexylethyl)-1-(2,4-dichloro-5-fluorophenyl)ethanamine
CID 63450527
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine
CID 43231321
1-cyclohexyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propan-1-amine
CID 63479051
N'-cyclopropyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 62975546
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 43781099

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine (CID 63477411) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine is CC(NC1CC1(C)C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine?
The InChIKey is YJCRPLZYSPBAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FN/c1-7(17-12-6-13(12,2)3)8-4-11(16)10(15)5-9(8)14/h4-5,7,12,17H,6H2,1-3H3.
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine has a molecular weight of 276.18 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine is sourced from PubChem (CID 63477411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).