hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate

C10H13F5O2 — CID 141185474

IUPAChexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate
SMILESCCCCC(C)OC(=O)C(=C(F)F)C(F)(F)F
InChIInChI=1S/C10H13F5O2/c1-3-4-5-6(2)17-9(16)7(8(11)12)10(13,14)15/h6H,3-5H2,1-2H3
InChIKeyUZMJIPHFOGLJRZ-UHFFFAOYSA-N
MW260.20 g/mol
LogP3.82
Rot. Bonds5

About hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate

hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate (PubChem CID 141185474) has the molecular formula C10H13F5O2 and a molecular weight of 260.20 g/mol. Its IUPAC name is hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namehexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate
PubChem CID141185474
Molecular FormulaC10H13F5O2
Molecular Weight260.20 g/mol
Exact Mass260.08
IUPAC Namehexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate
SMILESCCCCC(C)OC(=O)C(=C(F)F)C(F)(F)F
InChIInChI=1S/C10H13F5O2/c1-3-4-5-6(2)17-9(16)7(8(11)12)10(13,14)15/h6H,3-5H2,1-2H3
InChIKeyUZMJIPHFOGLJRZ-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

heptan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 140569467
hexan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91710304
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
CID 539674
hexan-2-yl acetate;methane
CID 159910641
hexan-2-yl propanoate
CID 54289868
hexan-2-yl N,N-dichlorocarbamate
CID 23320294
decan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91691443
3-hexan-2-yloxy-3-oxopropanoic acid
CID 87839274
hexan-2-yl 2-methyl-3-oxobutanoate
CID 141115221

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate (CID 141185474) is hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate is CCCCC(C)OC(=O)C(=C(F)F)C(F)(F)F.
What is the InChIKey of hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is UZMJIPHFOGLJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F5O2/c1-3-4-5-6(2)17-9(16)7(8(11)12)10(13,14)15/h6H,3-5H2,1-2H3.
What are the key properties of hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate?
hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 260.20 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 141185474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).