4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine

C16H24BrF2N — CID 106273338

IUPAC4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine
SMILESCC(C)(CCNC(C)(C)C)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H24BrF2N/c1-15(2,3)20-9-8-16(4,5)10-11-13(18)7-6-12(17)14(11)19/h6-7,20H,8-10H2,1-5H3
InChIKeyXINKEJRILKSNCP-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.07
Rot. Bonds5

About 4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine

4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine (PubChem CID 106273338) has the molecular formula C16H24BrF2N and a molecular weight of 348.28 g/mol. Its IUPAC name is 4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine
PubChem CID106273338
Molecular FormulaC16H24BrF2N
Molecular Weight348.28 g/mol
Exact Mass347.11
IUPAC Name4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine
SMILESCC(C)(CCNC(C)(C)C)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H24BrF2N/c1-15(2,3)20-9-8-16(4,5)10-11-13(18)7-6-12(17)14(11)19/h6-7,20H,8-10H2,1-5H3
InChIKeyXINKEJRILKSNCP-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.07
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

3-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-2,2-dimethylpropan-1-amine
CID 106271326
N-tert-butyl-4-(4-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 114862692
1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-2-amine
CID 106273555
2-[(3-bromo-2,6-difluorophenyl)methyl]-N,2-dimethylpentan-1-amine
CID 114166681
1-(3-bromo-2,6-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 106273662
2-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methylpentan-1-amine
CID 106271410
N-tert-butyl-4-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 103042326
3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol
CID 106265112
(E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine
CID 106943833
1-(3-bromo-2,6-difluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 106273667
2-(aminomethyl)-3-(3-bromo-2,6-difluorophenyl)-2-methylpropan-1-ol
CID 106272229
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-2-methylpropan-2-ol
CID 106265143

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine?
The IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine (CID 106273338) is 4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine?
The canonical SMILES for 4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine is CC(C)(CCNC(C)(C)C)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine?
The InChIKey is XINKEJRILKSNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrF2N/c1-15(2,3)20-9-8-16(4,5)10-11-13(18)7-6-12(17)14(11)19/h6-7,20H,8-10H2,1-5H3.
What are the key properties of 4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine?
4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine has a molecular weight of 348.28 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 106273338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).