4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride

C5H8ClF6N — CID 53407813

IUPAC4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride
SMILESCl.NCCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H7F6N.ClH/c6-4(7,8)3(1-2-12)5(9,10)11;/h3H,1-2,12H2;1H
InChIKeyDRUKMCKOYBHFLT-UHFFFAOYSA-N
MW231.57 g/mol
LogP2.50
Rot. Bonds2

About 4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride

4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride (PubChem CID 53407813) has the molecular formula C5H8ClF6N and a molecular weight of 231.57 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride
PubChem CID53407813
Molecular FormulaC5H8ClF6N
Molecular Weight231.57 g/mol
Exact Mass231.02
IUPAC Name4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride
SMILESCl.NCCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H7F6N.ClH/c6-4(7,8)3(1-2-12)5(9,10)11;/h3H,1-2,12H2;1H
InChIKeyDRUKMCKOYBHFLT-UHFFFAOYSA-N
XLogP2.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.57
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride?
The IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride (CID 53407813) is 4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride.
What is the SMILES notation for 4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride?
The canonical SMILES for 4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride is Cl.NCCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride?
The InChIKey is DRUKMCKOYBHFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F6N.ClH/c6-4(7,8)3(1-2-12)5(9,10)11;/h3H,1-2,12H2;1H.
What are the key properties of 4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride?
4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride has a molecular weight of 231.57 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(trifluoromethyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 53407813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).