3-(4-bromo-3,5-difluorophenyl)propan-1-amine

C9H10BrF2N — CID 84803840

IUPAC3-(4-bromo-3,5-difluorophenyl)propan-1-amine
SMILESNCCCc1cc(F)c(Br)c(F)c1
InChIInChI=1S/C9H10BrF2N/c10-9-7(11)4-6(2-1-3-13)5-8(9)12/h4-5H,1-3,13H2
InChIKeyYQDUJFVRUOFWAX-UHFFFAOYSA-N
MW250.09 g/mol
LogP2.62
Rot. Bonds3

About 3-(4-bromo-3,5-difluorophenyl)propan-1-amine

3-(4-bromo-3,5-difluorophenyl)propan-1-amine (PubChem CID 84803840) has the molecular formula C9H10BrF2N and a molecular weight of 250.09 g/mol. Its IUPAC name is 3-(4-bromo-3,5-difluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3,5-difluorophenyl)propan-1-amine
PubChem CID84803840
Molecular FormulaC9H10BrF2N
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Name3-(4-bromo-3,5-difluorophenyl)propan-1-amine
SMILESNCCCc1cc(F)c(Br)c(F)c1
InChIInChI=1S/C9H10BrF2N/c10-9-7(11)4-6(2-1-3-13)5-8(9)12/h4-5H,1-3,13H2
InChIKeyYQDUJFVRUOFWAX-UHFFFAOYSA-N
XLogP2.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 52.62
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-(3,5-difluoro-4-methylphenyl)propan-1-amine
CID 117280226
3-(3-bromo-5-ethyl-4-fluorophenyl)propan-1-amine
CID 117404097
3-[4-(aminomethyl)-3-fluorophenyl]propan-1-amine;dihydrochloride
CID 22743258
1-(4-bromo-3,5-difluorophenyl)-2-methylpropan-2-amine
CID 84807348
3-[4-(difluoromethyl)-3-fluorophenyl]propan-1-amine
CID 117291420
3-(4-bromo-2,5-difluorophenyl)propan-1-amine
CID 84803842
5-(3-aminopropyl)-3-chloro-2-fluorophenol
CID 84777602
3-[4-(3-aminopropyl)phenyl]propan-1-amine;dihydrochloride
CID 22743257
3-(4-fluoro-3-iodophenyl)propan-1-amine
CID 170867706
2-(3-aminopropyl)-4-bromo-5-fluorophenol
CID 83900240
4-(3-chloro-5-fluorophenyl)butan-1-amine
CID 114454855
3-(3-bromo-4-methylphenyl)propan-1-amine
CID 82054491

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-difluorophenyl)propan-1-amine?
The IUPAC name of 3-(4-bromo-3,5-difluorophenyl)propan-1-amine (CID 84803840) is 3-(4-bromo-3,5-difluorophenyl)propan-1-amine.
What is the SMILES notation for 3-(4-bromo-3,5-difluorophenyl)propan-1-amine?
The canonical SMILES for 3-(4-bromo-3,5-difluorophenyl)propan-1-amine is NCCCc1cc(F)c(Br)c(F)c1.
What is the InChIKey of 3-(4-bromo-3,5-difluorophenyl)propan-1-amine?
The InChIKey is YQDUJFVRUOFWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2N/c10-9-7(11)4-6(2-1-3-13)5-8(9)12/h4-5H,1-3,13H2.
What are the key properties of 3-(4-bromo-3,5-difluorophenyl)propan-1-amine?
3-(4-bromo-3,5-difluorophenyl)propan-1-amine has a molecular weight of 250.09 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-difluorophenyl)propan-1-amine is sourced from PubChem (CID 84803840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).