3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine

C14H20BrClFN — CID 106763465

IUPAC3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine
SMILESCC(CNC(C)(C)C)Cc1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H20BrClFN/c1-9(8-18-14(2,3)4)7-10-5-6-11(15)12(16)13(10)17/h5-6,9,18H,7-8H2,1-4H3
InChIKeyXKBCRFUSXUTCCD-UHFFFAOYSA-N
MW336.68 g/mol
LogP4.81
Rot. Bonds4

About 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine

3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine (PubChem CID 106763465) has the molecular formula C14H20BrClFN and a molecular weight of 336.68 g/mol. Its IUPAC name is 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine
PubChem CID106763465
Molecular FormulaC14H20BrClFN
Molecular Weight336.68 g/mol
Exact Mass335.05
IUPAC Name3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine
SMILESCC(CNC(C)(C)C)Cc1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H20BrClFN/c1-9(8-18-14(2,3)4)7-10-5-6-11(15)12(16)13(10)17/h5-6,9,18H,7-8H2,1-4H3
InChIKeyXKBCRFUSXUTCCD-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3-chloro-2-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 106763461
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol
CID 106763745
N-tert-butyl-3-(4-fluoro-2-methylphenyl)-2-methylpropan-1-amine
CID 64664802
3-(3-bromothiophen-2-yl)-N-tert-butyl-2-methylpropan-1-amine
CID 62528495
3-(4-bromo-3-fluorophenoxy)-N-tert-butyl-2-methylpropan-1-amine
CID 65201280
N-tert-butyl-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-amine
CID 102756073
3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine
CID 106763830
1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine
CID 106763451
4-(2-bromo-4-fluorophenyl)-N-tert-butyl-2,3-dimethylbutan-1-amine
CID 81016299
N-tert-butyl-4-(4-chloro-2-fluorophenyl)-2-methylbutan-1-amine
CID 114860063
N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 167530134
2-[(2-bromo-4-fluorophenyl)methyl]-N-tert-butyl-3-methylbutan-1-amine
CID 63520977

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine?
The IUPAC name of 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine (CID 106763465) is 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine.
What is the SMILES notation for 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine?
The canonical SMILES for 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine is CC(CNC(C)(C)C)Cc1ccc(Br)c(Cl)c1F.
What is the InChIKey of 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine?
The InChIKey is XKBCRFUSXUTCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClFN/c1-9(8-18-14(2,3)4)7-10-5-6-11(15)12(16)13(10)17/h5-6,9,18H,7-8H2,1-4H3.
What are the key properties of 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine?
3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine has a molecular weight of 336.68 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine is sourced from PubChem (CID 106763465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).