2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine

C9H8BrF4N — CID 115113262

IUPAC2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine
SMILESCC(CN)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C9H8BrF4N/c1-3(2-15)4-6(11)8(13)5(10)9(14)7(4)12/h3H,2,15H2,1H3
InChIKeyMDCBVGYTZSRFRQ-UHFFFAOYSA-N
MW286.07 g/mol
LogP3.07
Rot. Bonds2

About 2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine

2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine (PubChem CID 115113262) has the molecular formula C9H8BrF4N and a molecular weight of 286.07 g/mol. Its IUPAC name is 2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine.

Molecular Properties

Compound Name2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine
PubChem CID115113262
Molecular FormulaC9H8BrF4N
Molecular Weight286.07 g/mol
Exact Mass284.98
IUPAC Name2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine
SMILESCC(CN)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C9H8BrF4N/c1-3(2-15)4-6(11)8(13)5(10)9(14)7(4)12/h3H,2,15H2,1H3
InChIKeyMDCBVGYTZSRFRQ-UHFFFAOYSA-N
XLogP3.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.07
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine
CID 115113261
3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117116283
(1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine
CID 130664379
2-(3-bromo-2,6-difluorophenyl)propan-1-amine
CID 106943854
2-(2,6-difluoro-3,5-dimethoxyphenyl)propan-1-amine
CID 117333864
2-(3-bromo-2-fluoro-6-methylphenyl)propan-1-amine
CID 84803107
2-(2-bromo-3-fluoro-6-methylphenyl)propan-1-amine
CID 117367099
2-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)propan-1-amine
CID 117471666
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
2-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]propan-1-amine
CID 117441898
4-(1-aminopropan-2-yl)-6-bromo-2-fluorobenzene-1,3-diol
CID 84807304
6-(1-aminopropan-2-yl)-4-bromo-2-fluoro-3-methoxyphenol
CID 84811300

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine?
The IUPAC name of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine (CID 115113262) is 2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine.
What is the SMILES notation for 2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine?
The canonical SMILES for 2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine is CC(CN)c1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine?
The InChIKey is MDCBVGYTZSRFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF4N/c1-3(2-15)4-6(11)8(13)5(10)9(14)7(4)12/h3H,2,15H2,1H3.
What are the key properties of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine?
2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine has a molecular weight of 286.07 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine is sourced from PubChem (CID 115113262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).