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

C4H8ClF4N — CID 138991551

IUPAC3,3,4,4-tetrafluorobutan-1-amine;hydrochloride
SMILESCl.NCCC(F)(F)C(F)F
InChIInChI=1S/C4H7F4N.ClH/c5-3(6)4(7,8)1-2-9;/h3H,1-2,9H2;1H
InChIKeyYSRAEIAQDHSGEI-UHFFFAOYSA-N
MW181.56 g/mol
LogP1.66
Rot. Bonds3

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

3,3,4,4-tetrafluorobutan-1-amine;hydrochloride (PubChem CID 138991551) has the molecular formula C4H8ClF4N and a molecular weight of 181.56 g/mol. Its IUPAC name is 3,3,4,4-tetrafluorobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name3,3,4,4-tetrafluorobutan-1-amine;hydrochloride
PubChem CID138991551
Molecular FormulaC4H8ClF4N
Molecular Weight181.56 g/mol
Exact Mass181.03
IUPAC Name3,3,4,4-tetrafluorobutan-1-amine;hydrochloride
SMILESCl.NCCC(F)(F)C(F)F
InChIInChI=1S/C4H7F4N.ClH/c5-3(6)4(7,8)1-2-9;/h3H,1-2,9H2;1H
InChIKeyYSRAEIAQDHSGEI-UHFFFAOYSA-N
XLogP1.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.56
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluorobutan-1-amine;hydrochloride?
The IUPAC name of 3,3,4,4-tetrafluorobutan-1-amine;hydrochloride (CID 138991551) is 3,3,4,4-tetrafluorobutan-1-amine;hydrochloride.
What is the SMILES notation for 3,3,4,4-tetrafluorobutan-1-amine;hydrochloride?
The canonical SMILES for 3,3,4,4-tetrafluorobutan-1-amine;hydrochloride is Cl.NCCC(F)(F)C(F)F.
What is the InChIKey of 3,3,4,4-tetrafluorobutan-1-amine;hydrochloride?
The InChIKey is YSRAEIAQDHSGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F4N.ClH/c5-3(6)4(7,8)1-2-9;/h3H,1-2,9H2;1H.
What are the key properties of 3,3,4,4-tetrafluorobutan-1-amine;hydrochloride?
3,3,4,4-tetrafluorobutan-1-amine;hydrochloride has a molecular weight of 181.56 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluorobutan-1-amine;hydrochloride is sourced from PubChem (CID 138991551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).