4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine

C10H11BrF3N — CID 117115711

IUPAC4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine
SMILESNCCCCc1c(F)c(F)cc(Br)c1F
InChIInChI=1S/C10H11BrF3N/c11-7-5-8(12)10(14)6(9(7)13)3-1-2-4-15/h5H,1-4,15H2
InChIKeyFUUKBODDVKZEOQ-UHFFFAOYSA-N
MW282.10 g/mol
LogP3.15
Rot. Bonds4

About 4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine

4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine (PubChem CID 117115711) has the molecular formula C10H11BrF3N and a molecular weight of 282.10 g/mol. Its IUPAC name is 4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine
PubChem CID117115711
Molecular FormulaC10H11BrF3N
Molecular Weight282.10 g/mol
Exact Mass281.00
IUPAC Name4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine
SMILESNCCCCc1c(F)c(F)cc(Br)c1F
InChIInChI=1S/C10H11BrF3N/c11-7-5-8(12)10(14)6(9(7)13)3-1-2-4-15/h5H,1-4,15H2
InChIKeyFUUKBODDVKZEOQ-UHFFFAOYSA-N
XLogP3.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminopropyl)-6-bromo-3,4-difluorophenol
CID 83902395
3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol
CID 117445578
4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine
CID 88873490
6-bromo-3,4-difluoro-2-(3-hydroxypropyl)phenol
CID 117420933
2-(2-aminoethyl)-4-bromo-3,6-difluorophenol
CID 117383018
2-(4-aminobutyl)-6-chloro-3,4-difluorophenol
CID 117343886
2-(3-aminopropyl)-6-bromo-3-fluoro-4-methylphenol
CID 84806983
3-(3-bromo-2-fluoro-6-methylphenyl)propan-1-amine
CID 84803102
4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine
CID 117437788
1,4-dibromo-3,5-difluoro-2-(fluoromethyl)benzene
CID 118836051
1,3-dibromo-4,5-difluoro-2-(fluoromethyl)benzene
CID 131214209
4-(5-chloro-2,3-difluoro-6-methoxyphenyl)butan-1-amine
CID 117377894

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine?
The IUPAC name of 4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine (CID 117115711) is 4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine.
What is the SMILES notation for 4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine?
The canonical SMILES for 4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine is NCCCCc1c(F)c(F)cc(Br)c1F.
What is the InChIKey of 4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine?
The InChIKey is FUUKBODDVKZEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3N/c11-7-5-8(12)10(14)6(9(7)13)3-1-2-4-15/h5H,1-4,15H2.
What are the key properties of 4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine?
4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine has a molecular weight of 282.10 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine is sourced from PubChem (CID 117115711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).