4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride

C12H20ClF9N2O2 — CID 172950264

IUPAC4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride
SMILESC/C(CC(F)(F)F)=N\O.CC(=O)CC(F)(F)F.CC(N)CC(F)(F)F.Cl
InChIInChI=1S/C4H6F3NO.C4H8F3N.C4H5F3O.ClH/c1-3(8-9)2-4(5,6)7;2*1-3(8)2-4(5,6)7;/h9H,2H2,1H3;3H,2,8H2,1H3;2H2,1H3;1H/b8-3+;;;
InChIKeyBRLXJVZRCUGBQH-UYDUTXMUSA-N
MW430.74 g/mol
LogP5.02
Rot. Bonds3

About 4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride

4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride (PubChem CID 172950264) has the molecular formula C12H20ClF9N2O2 and a molecular weight of 430.74 g/mol. Its IUPAC name is 4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride.

Molecular Properties

Compound Name4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride
PubChem CID172950264
Molecular FormulaC12H20ClF9N2O2
Molecular Weight430.74 g/mol
Exact Mass430.11
IUPAC Name4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride
SMILESC/C(CC(F)(F)F)=N\O.CC(=O)CC(F)(F)F.CC(N)CC(F)(F)F.Cl
InChIInChI=1S/C4H6F3NO.C4H8F3N.C4H5F3O.ClH/c1-3(8-9)2-4(5,6)7;2*1-3(8)2-4(5,6)7;/h9H,2H2,1H3;3H,2,8H2,1H3;2H2,1H3;1H/b8-3+;;;
InChIKeyBRLXJVZRCUGBQH-UYDUTXMUSA-N
XLogP5.02
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.74
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride?
The IUPAC name of 4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride (CID 172950264) is 4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride.
What is the SMILES notation for 4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride?
The canonical SMILES for 4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride is C/C(CC(F)(F)F)=N\O.CC(=O)CC(F)(F)F.CC(N)CC(F)(F)F.Cl.
What is the InChIKey of 4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride?
The InChIKey is BRLXJVZRCUGBQH-UYDUTXMUSA-N. The full InChI is InChI=1S/C4H6F3NO.C4H8F3N.C4H5F3O.ClH/c1-3(8-9)2-4(5,6)7;2*1-3(8)2-4(5,6)7;/h9H,2H2,1H3;3H,2,8H2,1H3;2H2,1H3;1H/b8-3+;;;.
What are the key properties of 4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride?
4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride has a molecular weight of 430.74 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutan-2-amine;4,4,4-trifluorobutan-2-one;(NE)-N-(4,4,4-trifluorobutan-2-ylidene)hydroxylamine;hydrochloride is sourced from PubChem (CID 172950264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).