1,1,1-trifluoropropan-2-yl butanoate

C7H11F3O2 — CID 135290882

IUPAC1,1,1-trifluoropropan-2-yl butanoate
SMILESCCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-3-4-6(11)12-5(2)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyWLHMPKAASJROTP-UHFFFAOYSA-N
MW184.16 g/mol
LogP2.28
Rot. Bonds3

About 1,1,1-trifluoropropan-2-yl butanoate

1,1,1-trifluoropropan-2-yl butanoate (PubChem CID 135290882) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl butanoate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl butanoate
PubChem CID135290882
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Name1,1,1-trifluoropropan-2-yl butanoate
SMILESCCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-3-4-6(11)12-5(2)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyWLHMPKAASJROTP-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,1,1-trifluoropropan-2-yl butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-(2-ethylbutyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732372
12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate
CID 157102228
1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732373
(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate
CID 53438395
ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate
CID 131860446
1-bromoethyl butanoate
CID 21202083
CID 174077427
CID 174077427
1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91734339
4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732381
[(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate
CID 101229327
1-aminopropyl butanoate
CID 174612990
(4-ethyl-2-methylhexan-3-yl) butanoate
CID 88974306

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl butanoate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl butanoate (CID 135290882) is 1,1,1-trifluoropropan-2-yl butanoate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl butanoate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl butanoate is CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl butanoate?
The InChIKey is WLHMPKAASJROTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c1-3-4-6(11)12-5(2)7(8,9)10/h5H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl butanoate?
1,1,1-trifluoropropan-2-yl butanoate has a molecular weight of 184.16 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl butanoate is sourced from PubChem (CID 135290882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).