4-amino-7,7,7-trifluoro-2-methylheptan-3-one

C8H14F3NO — CID 88980978

IUPAC4-amino-7,7,7-trifluoro-2-methylheptan-3-one
SMILESCC(C)C(=O)C(N)CCC(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-5(2)7(13)6(12)3-4-8(9,10)11/h5-6H,3-4,12H2,1-2H3
InChIKeyBHPOMKMQWIODAB-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.88
Rot. Bonds4

About 4-amino-7,7,7-trifluoro-2-methylheptan-3-one

4-amino-7,7,7-trifluoro-2-methylheptan-3-one (PubChem CID 88980978) has the molecular formula C8H14F3NO and a molecular weight of 197.20 g/mol. Its IUPAC name is 4-amino-7,7,7-trifluoro-2-methylheptan-3-one.

Molecular Properties

Compound Name4-amino-7,7,7-trifluoro-2-methylheptan-3-one
PubChem CID88980978
Molecular FormulaC8H14F3NO
Molecular Weight197.20 g/mol
Exact Mass197.10
IUPAC Name4-amino-7,7,7-trifluoro-2-methylheptan-3-one
SMILESCC(C)C(=O)C(N)CCC(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-5(2)7(13)6(12)3-4-8(9,10)11/h5-6H,3-4,12H2,1-2H3
InChIKeyBHPOMKMQWIODAB-UHFFFAOYSA-N
XLogP1.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7,7,7-trifluoro-2-methylheptan-3-one?
The IUPAC name of 4-amino-7,7,7-trifluoro-2-methylheptan-3-one (CID 88980978) is 4-amino-7,7,7-trifluoro-2-methylheptan-3-one.
What is the SMILES notation for 4-amino-7,7,7-trifluoro-2-methylheptan-3-one?
The canonical SMILES for 4-amino-7,7,7-trifluoro-2-methylheptan-3-one is CC(C)C(=O)C(N)CCC(F)(F)F.
What is the InChIKey of 4-amino-7,7,7-trifluoro-2-methylheptan-3-one?
The InChIKey is BHPOMKMQWIODAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO/c1-5(2)7(13)6(12)3-4-8(9,10)11/h5-6H,3-4,12H2,1-2H3.
What are the key properties of 4-amino-7,7,7-trifluoro-2-methylheptan-3-one?
4-amino-7,7,7-trifluoro-2-methylheptan-3-one has a molecular weight of 197.20 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7,7,7-trifluoro-2-methylheptan-3-one is sourced from PubChem (CID 88980978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).