heptan-2-yl 2-(trifluoromethyl)prop-2-enoate

C11H17F3O2 — CID 140569467

IUPACheptan-2-yl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)CCCCC)C(F)(F)F
InChIInChI=1S/C11H17F3O2/c1-4-5-6-7-8(2)16-10(15)9(3)11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyDSNXUUYWBUDYMZ-UHFFFAOYSA-N
MW238.25 g/mol
LogP3.62
Rot. Bonds6

About heptan-2-yl 2-(trifluoromethyl)prop-2-enoate

heptan-2-yl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 140569467) has the molecular formula C11H17F3O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is heptan-2-yl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameheptan-2-yl 2-(trifluoromethyl)prop-2-enoate
PubChem CID140569467
Molecular FormulaC11H17F3O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Nameheptan-2-yl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)CCCCC)C(F)(F)F
InChIInChI=1S/C11H17F3O2/c1-4-5-6-7-8(2)16-10(15)9(3)11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyDSNXUUYWBUDYMZ-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 91457010
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate
CID 141185474
decan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91691443
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
heptan-2-yloxymethanethioic S-acid
CID 174407219
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
1-O-(1-methylsulfonylpropan-2-yl) 4-O-octan-2-yl 2-methylidenebutanedioate
CID 155255756
octan-2-yl 2-amino-3,3-dimethylbutanoate
CID 61302112
1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate
CID 127255524
octan-2-yl N-(2-methylprop-2-enoyl)carbamate
CID 11075602

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of heptan-2-yl 2-(trifluoromethyl)prop-2-enoate (CID 140569467) is heptan-2-yl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for heptan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for heptan-2-yl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)CCCCC)C(F)(F)F.
What is the InChIKey of heptan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is DSNXUUYWBUDYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2/c1-4-5-6-7-8(2)16-10(15)9(3)11(12,13)14/h8H,3-7H2,1-2H3.
What are the key properties of heptan-2-yl 2-(trifluoromethyl)prop-2-enoate?
heptan-2-yl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 238.25 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 140569467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).