1,1,1-trifluorobutan-2-amine

C4H8F3N — CID 3743706

IUPAC1,1,1-trifluorobutan-2-amine
SMILESCCC(N)C(F)(F)F
InChIInChI=1S/C4H8F3N/c1-2-3(8)4(5,6)7/h3H,2,8H2,1H3
InChIKeyPKAILYMPWXXBJS-UHFFFAOYSA-N
MW127.11 g/mol
LogP1.29
Rot. Bonds1

About 1,1,1-trifluorobutan-2-amine

1,1,1-trifluorobutan-2-amine (PubChem CID 3743706) has the molecular formula C4H8F3N and a molecular weight of 127.11 g/mol. Its IUPAC name is 1,1,1-trifluorobutan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluorobutan-2-amine
PubChem CID3743706
Molecular FormulaC4H8F3N
Molecular Weight127.11 g/mol
Exact Mass127.06
IUPAC Name1,1,1-trifluorobutan-2-amine
SMILESCCC(N)C(F)(F)F
InChIInChI=1S/C4H8F3N/c1-2-3(8)4(5,6)7/h3H,2,8H2,1H3
InChIKeyPKAILYMPWXXBJS-UHFFFAOYSA-N
XLogP1.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.11
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorobutan-2-amine?
The IUPAC name of 1,1,1-trifluorobutan-2-amine (CID 3743706) is 1,1,1-trifluorobutan-2-amine.
What is the SMILES notation for 1,1,1-trifluorobutan-2-amine?
The canonical SMILES for 1,1,1-trifluorobutan-2-amine is CCC(N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorobutan-2-amine?
The InChIKey is PKAILYMPWXXBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3N/c1-2-3(8)4(5,6)7/h3H,2,8H2,1H3.
What are the key properties of 1,1,1-trifluorobutan-2-amine?
1,1,1-trifluorobutan-2-amine has a molecular weight of 127.11 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorobutan-2-amine is sourced from PubChem (CID 3743706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).