(2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate

C15H14Cl2F4O2 — CID 89033301

IUPAC(2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate
SMILESCC(C)C(C=C(Cl)Cl)CC(=O)OCc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C15H14Cl2F4O2/c1-7(2)8(3-12(16)17)4-13(22)23-6-9-14(20)10(18)5-11(19)15(9)21/h3,5,7-8H,4,6H2,1-2H3
InChIKeyKVAVWXJHUDOPMT-UHFFFAOYSA-N
MW373.17 g/mol
LogP5.27
Rot. Bonds6

About (2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate

(2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate (PubChem CID 89033301) has the molecular formula C15H14Cl2F4O2 and a molecular weight of 373.17 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate
PubChem CID89033301
Molecular FormulaC15H14Cl2F4O2
Molecular Weight373.17 g/mol
Exact Mass372.03
IUPAC Name(2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate
SMILESCC(C)C(C=C(Cl)Cl)CC(=O)OCc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C15H14Cl2F4O2/c1-7(2)8(3-12(16)17)4-13(22)23-6-9-14(20)10(18)5-11(19)15(9)21/h3,5,7-8H,4,6H2,1-2H3
InChIKeyKVAVWXJHUDOPMT-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.17
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate
CID 19786048
cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 90376918
cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide
CID 87446171
3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359464
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate
CID 141338322
bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 13186666
4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719011
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid
CID 117384557
1-(2,3,5,6-tetrafluorophenyl)propan-2-one
CID 117294401
(2,3,4,5,6-pentafluorophenyl)methyl butanoate
CID 14205588
(E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid
CID 87195603

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate (CID 89033301) is (2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate is CC(C)C(C=C(Cl)Cl)CC(=O)OCc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate?
The InChIKey is KVAVWXJHUDOPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2F4O2/c1-7(2)8(3-12(16)17)4-13(22)23-6-9-14(20)10(18)5-11(19)15(9)21/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of (2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate?
(2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate has a molecular weight of 373.17 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate is sourced from PubChem (CID 89033301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).