5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine

C17H26BrClFN — CID 105400369

IUPAC5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine
SMILESCC(C)(CCNC(C)(C)C)CCc1cc(Cl)c(Br)cc1F
InChIInChI=1S/C17H26BrClFN/c1-16(2,3)21-9-8-17(4,5)7-6-12-10-14(19)13(18)11-15(12)20/h10-11,21H,6-9H2,1-5H3
InChIKeyLIJCVPUQJLGYLJ-UHFFFAOYSA-N
MW378.76 g/mol
LogP5.98
Rot. Bonds6

About 5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine

5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine (PubChem CID 105400369) has the molecular formula C17H26BrClFN and a molecular weight of 378.76 g/mol. Its IUPAC name is 5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine
PubChem CID105400369
Molecular FormulaC17H26BrClFN
Molecular Weight378.76 g/mol
Exact Mass377.09
IUPAC Name5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine
SMILESCC(C)(CCNC(C)(C)C)CCc1cc(Cl)c(Br)cc1F
InChIInChI=1S/C17H26BrClFN/c1-16(2,3)21-9-8-17(4,5)7-6-12-10-14(19)13(18)11-15(12)20/h10-11,21H,6-9H2,1-5H3
InChIKeyLIJCVPUQJLGYLJ-UHFFFAOYSA-N
XLogP5.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.76
LogP ≤ 55.98
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-tert-butyl-4-(4-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 114862692
N-tert-butyl-3,3-dimethyl-5-(2,4,6-trifluorophenyl)pentan-1-amine
CID 65303764
5-(4-bromo-5-chloro-2-fluorophenyl)-N-methylpentan-1-amine
CID 105400371
N-tert-butyl-4-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 103042326
N-tert-butyl-5-(4-chlorophenyl)-3,3-dimethylpentan-1-amine
CID 65304678
N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine
CID 107445847
6-(4-bromo-5-chloro-2-fluorophenyl)-N-propylhexan-1-amine
CID 105400378
5-(4-bromo-5-chloro-2-fluorophenyl)-3-methyl-N-propan-2-ylpentan-1-amine
CID 105400317
4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine
CID 106273338
3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile
CID 84807102
1-(4-bromo-5-chloro-2-fluorophenyl)propan-2-one
CID 84807670
2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine
CID 105400316

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine?
The IUPAC name of 5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine (CID 105400369) is 5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine.
What is the SMILES notation for 5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine?
The canonical SMILES for 5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine is CC(C)(CCNC(C)(C)C)CCc1cc(Cl)c(Br)cc1F.
What is the InChIKey of 5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine?
The InChIKey is LIJCVPUQJLGYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrClFN/c1-16(2,3)21-9-8-17(4,5)7-6-12-10-14(19)13(18)11-15(12)20/h10-11,21H,6-9H2,1-5H3.
What are the key properties of 5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine?
5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine has a molecular weight of 378.76 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine is sourced from PubChem (CID 105400369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).