N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine

C14H20Cl2FN — CID 106252455

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
SMILESCCC(CC)(CCl)CNCc1cccc(F)c1Cl
InChIInChI=1S/C14H20Cl2FN/c1-3-14(4-2,9-15)10-18-8-11-6-5-7-12(17)13(11)16/h5-7,18H,3-4,8-10H2,1-2H3
InChIKeyYLVRUCSAERWXRV-UHFFFAOYSA-N
MW292.22 g/mol
LogP4.61
Rot. Bonds7

About N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine

N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine (PubChem CID 106252455) has the molecular formula C14H20Cl2FN and a molecular weight of 292.22 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
PubChem CID106252455
Molecular FormulaC14H20Cl2FN
Molecular Weight292.22 g/mol
Exact Mass291.10
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
SMILESCCC(CC)(CCl)CNCc1cccc(F)c1Cl
InChIInChI=1S/C14H20Cl2FN/c1-3-14(4-2,9-15)10-18-8-11-6-5-7-12(17)13(11)16/h5-7,18H,3-4,8-10H2,1-2H3
InChIKeyYLVRUCSAERWXRV-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-3-fluorophenyl)methylamino]-2-methylpropan-2-ol
CID 112652111
N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
CID 114164302
1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene
CID 112654957
3-ethyl-3-[[(2-fluorophenyl)methylamino]methyl]pentan-1-ol
CID 111498765
6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine
CID 107845726
1-(2-chloro-3-fluorophenyl)-N-[(1-ethylcyclobutyl)methyl]methanamine
CID 114108020
(2-chloro-3-fluorophenyl)methylhydrazine
CID 81453607
2-[(2-chloro-3-fluorophenyl)methyl]-1,1-dimethylhydrazine
CID 112652223
2-chloro-1-(2-chloroethyl)-3-fluorobenzene
CID 126973948
1-(2-chloro-3-fluorophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 112652213
1-chloro-N-[(2-chloro-3-fluorophenyl)methyl]propan-2-amine
CID 112654379
N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine
CID 112652222

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine (CID 106252455) is N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine is CCC(CC)(CCl)CNCc1cccc(F)c1Cl.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
The InChIKey is YLVRUCSAERWXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2FN/c1-3-14(4-2,9-15)10-18-8-11-6-5-7-12(17)13(11)16/h5-7,18H,3-4,8-10H2,1-2H3.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine has a molecular weight of 292.22 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine is sourced from PubChem (CID 106252455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).