7,7,7-trifluorohept-4-enoic acid

C7H9F3O2 — CID 154391646

IUPAC7,7,7-trifluorohept-4-enoic acid
SMILESO=C(O)CCC=CCC(F)(F)F
InChIInChI=1S/C7H9F3O2/c8-7(9,10)5-3-1-2-4-6(11)12/h1,3H,2,4-5H2,(H,11,12)
InChIKeySBLBWYBZLVEKPC-UHFFFAOYSA-N
MW182.14 g/mol
LogP2.36
Rot. Bonds4

About 7,7,7-trifluorohept-4-enoic acid

7,7,7-trifluorohept-4-enoic acid (PubChem CID 154391646) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 7,7,7-trifluorohept-4-enoic acid.

Molecular Properties

Compound Name7,7,7-trifluorohept-4-enoic acid
PubChem CID154391646
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name7,7,7-trifluorohept-4-enoic acid
SMILESO=C(O)CCC=CCC(F)(F)F
InChIInChI=1S/C7H9F3O2/c8-7(9,10)5-3-1-2-4-6(11)12/h1,3H,2,4-5H2,(H,11,12)
InChIKeySBLBWYBZLVEKPC-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
5-fluoropent-4-enoic acid
CID 173120467
bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate
CID 162617388
(E)-5,5,5-trifluoropent-2-enoic acid
CID 55296417
4,4,4-trifluorobut-1-enylcarbamic acid
CID 173323463
(E)-octadec-4-enedioic acid
CID 166071490
hept-4-enoic acid;hydrochloride
CID 143782457
(E)-pentadec-4-enedioic acid
CID 156873655
14,14-dimethylpentadeca-4,8,12-trienoic acid
CID 141431302
(Z)-6-(carbonofluoridoylamino)hex-4-enoic acid
CID 130266373
6-phosphonohex-4-enoic acid
CID 173274154
(E)-8-aminooct-4-enoic acid
CID 6365538

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluorohept-4-enoic acid?
The IUPAC name of 7,7,7-trifluorohept-4-enoic acid (CID 154391646) is 7,7,7-trifluorohept-4-enoic acid.
What is the SMILES notation for 7,7,7-trifluorohept-4-enoic acid?
The canonical SMILES for 7,7,7-trifluorohept-4-enoic acid is O=C(O)CCC=CCC(F)(F)F.
What is the InChIKey of 7,7,7-trifluorohept-4-enoic acid?
The InChIKey is SBLBWYBZLVEKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c8-7(9,10)5-3-1-2-4-6(11)12/h1,3H,2,4-5H2,(H,11,12).
What are the key properties of 7,7,7-trifluorohept-4-enoic acid?
7,7,7-trifluorohept-4-enoic acid has a molecular weight of 182.14 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluorohept-4-enoic acid is sourced from PubChem (CID 154391646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).