butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate

C15H16F4O2 — CID 165388590

IUPACbutyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)C(F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F4O2/c1-3-4-9-21-14(20)10(2)13(16)11-5-7-12(8-6-11)15(17,18)19/h5-8,13H,2-4,9H2,1H3
InChIKeyALCQUDCSPGBVMC-UHFFFAOYSA-N
MW304.28 g/mol
LogP4.62
Rot. Bonds6

About butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate

butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate (PubChem CID 165388590) has the molecular formula C15H16F4O2 and a molecular weight of 304.28 g/mol. Its IUPAC name is butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
PubChem CID165388590
Molecular FormulaC15H16F4O2
Molecular Weight304.28 g/mol
Exact Mass304.11
IUPAC Namebutyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)C(F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F4O2/c1-3-4-9-21-14(20)10(2)13(16)11-5-7-12(8-6-11)15(17,18)19/h5-8,13H,2-4,9H2,1H3
InChIKeyALCQUDCSPGBVMC-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 54.62
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

butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388443
butyl 3,4-difluoro-2-methylidenebutanoate
CID 19901772
butyl 3-fluoro-2-methylidenepentanoate
CID 175124553
1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
CID 72701380
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
CID 21412581
propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
CID 162537342
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
ethyl 2-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate
CID 61499161

Frequently Asked Questions

What is the IUPAC name of butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate?
The IUPAC name of butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate (CID 165388590) is butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate.
What is the SMILES notation for butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate?
The canonical SMILES for butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate is C=C(C(=O)OCCCC)C(F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate?
The InChIKey is ALCQUDCSPGBVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4O2/c1-3-4-9-21-14(20)10(2)13(16)11-5-7-12(8-6-11)15(17,18)19/h5-8,13H,2-4,9H2,1H3.
What are the key properties of butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate?
butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate has a molecular weight of 304.28 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate is sourced from PubChem (CID 165388590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).