4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride

C4H7BrClF4N — CID 154847980

IUPAC4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride
SMILESCl.NCCC(F)(F)C(F)(F)Br
InChIInChI=1S/C4H6BrF4N.ClH/c5-4(8,9)3(6,7)1-2-10;/h1-2,10H2;1H
InChIKeyJESJWQKHOCSYNC-UHFFFAOYSA-N
MW260.46 g/mol
LogP2.38
Rot. Bonds3

About 4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride

4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride (PubChem CID 154847980) has the molecular formula C4H7BrClF4N and a molecular weight of 260.46 g/mol. Its IUPAC name is 4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride
PubChem CID154847980
Molecular FormulaC4H7BrClF4N
Molecular Weight260.46 g/mol
Exact Mass258.94
IUPAC Name4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride
SMILESCl.NCCC(F)(F)C(F)(F)Br
InChIInChI=1S/C4H6BrF4N.ClH/c5-4(8,9)3(6,7)1-2-10;/h1-2,10H2;1H
InChIKeyJESJWQKHOCSYNC-UHFFFAOYSA-N
XLogP2.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride?
The IUPAC name of 4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride (CID 154847980) is 4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride.
What is the SMILES notation for 4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride?
The canonical SMILES for 4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride is Cl.NCCC(F)(F)C(F)(F)Br.
What is the InChIKey of 4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride?
The InChIKey is JESJWQKHOCSYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrF4N.ClH/c5-4(8,9)3(6,7)1-2-10;/h1-2,10H2;1H.
What are the key properties of 4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride?
4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride has a molecular weight of 260.46 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,3,4,4-tetrafluorobutan-1-amine;hydrochloride is sourced from PubChem (CID 154847980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).