N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine

C14H20BrClFN — CID 114164302

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
SMILESCCC(CC)(CCl)CNCc1ccc(Br)cc1F
InChIInChI=1S/C14H20BrClFN/c1-3-14(4-2,9-16)10-18-8-11-5-6-12(15)7-13(11)17/h5-7,18H,3-4,8-10H2,1-2H3
InChIKeyPTNUCGOJEXMHSO-UHFFFAOYSA-N
MW336.68 g/mol
LogP4.72
Rot. Bonds7

About N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine

N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine (PubChem CID 114164302) has the molecular formula C14H20BrClFN and a molecular weight of 336.68 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
PubChem CID114164302
Molecular FormulaC14H20BrClFN
Molecular Weight336.68 g/mol
Exact Mass335.05
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
SMILESCCC(CC)(CCl)CNCc1ccc(Br)cc1F
InChIInChI=1S/C14H20BrClFN/c1-3-14(4-2,9-16)10-18-8-11-5-6-12(15)7-13(11)17/h5-7,18H,3-4,8-10H2,1-2H3
InChIKeyPTNUCGOJEXMHSO-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 54.72
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

N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
CID 114164348
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
CID 106252455
1-(4-bromo-2-fluorophenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 64681971
5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 111467997
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177
N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
CID 106252231
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733054
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 103528017
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
4-bromo-1-(chloromethyl)-2-fluorobenzene;methane
CID 174575273
3-[(4-bromo-2-fluorophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103911918

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine (CID 114164302) is N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine is CCC(CC)(CCl)CNCc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
The InChIKey is PTNUCGOJEXMHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClFN/c1-3-14(4-2,9-16)10-18-8-11-5-6-12(15)7-13(11)17/h5-7,18H,3-4,8-10H2,1-2H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine has a molecular weight of 336.68 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine is sourced from PubChem (CID 114164302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).