[[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate

C18H13ClF2O2 — CID 134888052

IUPAC[[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate
SMILESCC(=O)OC(C1=C(c2ccc(Cl)cc2)C1(F)F)c1ccccc1
InChIInChI=1S/C18H13ClF2O2/c1-11(22)23-17(13-5-3-2-4-6-13)16-15(18(16,20)21)12-7-9-14(19)10-8-12/h2-10,17H,1H3
InChIKeySXZQWZCLFLAJKG-UHFFFAOYSA-N
MW334.75 g/mol
LogP5.05
Rot. Bonds4

About [[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate

[[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate (PubChem CID 134888052) has the molecular formula C18H13ClF2O2 and a molecular weight of 334.75 g/mol. Its IUPAC name is [[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate.

Molecular Properties

Compound Name[[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate
PubChem CID134888052
Molecular FormulaC18H13ClF2O2
Molecular Weight334.75 g/mol
Exact Mass334.06
IUPAC Name[[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate
SMILESCC(=O)OC(C1=C(c2ccc(Cl)cc2)C1(F)F)c1ccccc1
InChIInChI=1S/C18H13ClF2O2/c1-11(22)23-17(13-5-3-2-4-6-13)16-15(18(16,20)21)12-7-9-14(19)10-8-12/h2-10,17H,1H3
InChIKeySXZQWZCLFLAJKG-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.75
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzenemethanol, 4-chloro-, 1-acetate
CID 79407
4-Chlorostilbene oxide
CID 608511
(2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one
CID 16725269
(1,1'-Biphenyl)-4-methanol, 2'-chloro-, acetate
CID 3066117
[(1R)-1-(4-chlorophenyl)propyl] acetate
CID 11206641
[(1R)-1-(3-chlorophenyl)propyl] acetate
CID 44128246
1-(4-Chlorophenyl)ethyl acetate
CID 303068
2-[(4-Chlorophenyl)-phenylmethoxy]acetic acid
CID 19020260
Trifluoroacetic acid, 4-chlorobenzyl ester
CID 580613
Oxirane, 2-(4-chlorophenyl)-3-phenyl-, trans-(+-)-
CID 6453689
[(4-Chlorophenyl)-phenylmethyl] acetate
CID 346378
Phenethyl 3-(4-chlorophenyl)acrylate
CID 11659247

Frequently Asked Questions

What is the IUPAC name of [[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate?
The IUPAC name of [[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate (CID 134888052) is [[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate.
What is the SMILES notation for [[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate?
The canonical SMILES for [[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate is CC(=O)OC(C1=C(c2ccc(Cl)cc2)C1(F)F)c1ccccc1.
What is the InChIKey of [[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate?
The InChIKey is SXZQWZCLFLAJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2O2/c1-11(22)23-17(13-5-3-2-4-6-13)16-15(18(16,20)21)12-7-9-14(19)10-8-12/h2-10,17H,1H3.
What are the key properties of [[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate?
[[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate has a molecular weight of 334.75 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-chlorophenyl)-3,3-difluorocyclopropen-1-yl]-phenylmethyl] acetate is sourced from PubChem (CID 134888052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).