2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene

C51H70ClF5O4 — CID 158894354

IUPAC2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(COCC(C)(F)F)cc1.CC(C)c1ccc(COCCC(C)(F)F)cc1.CC(C)c1ccc(OCC2CC2)c(F)c1.CCOc1ccc(C(C)C)cc1Cl
InChIInChI=1S/C14H20F2O.C13H18F2O.C13H17FO.C11H15ClO/c1-11(2)13-6-4-12(5-7-13)10-17-9-8-14(3,15)16;1-10(2)12-6-4-11(5-7-12)8-16-9-13(3,14)15;1-9(2)11-5-6-13(12(14)7-11)15-8-10-3-4-10;1-4-13-11-6-5-9(8(2)3)7-10(11)12/h4-7,11H,8-10H2,1-3H3;4-7,10H,8-9H2,1-3H3;5-7,9-10H,3-4,8H2,1-2H3;5-8H,4H2,1-3H3
InChIKeyJEQKWPDKCVCPKZ-UHFFFAOYSA-N
MW877.56 g/mol
LogP15.95
Rot. Bonds18

About 2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene

2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene (PubChem CID 158894354) has the molecular formula C51H70ClF5O4 and a molecular weight of 877.56 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene
PubChem CID158894354
Molecular FormulaC51H70ClF5O4
Molecular Weight877.56 g/mol
Exact Mass876.49
IUPAC Name2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(COCC(C)(F)F)cc1.CC(C)c1ccc(COCCC(C)(F)F)cc1.CC(C)c1ccc(OCC2CC2)c(F)c1.CCOc1ccc(C(C)C)cc1Cl
InChIInChI=1S/C14H20F2O.C13H18F2O.C13H17FO.C11H15ClO/c1-11(2)13-6-4-12(5-7-13)10-17-9-8-14(3,15)16;1-10(2)12-6-4-11(5-7-12)8-16-9-13(3,14)15;1-9(2)11-5-6-13(12(14)7-11)15-8-10-3-4-10;1-4-13-11-6-5-9(8(2)3)7-10(11)12/h4-7,11H,8-10H2,1-3H3;4-7,10H,8-9H2,1-3H3;5-7,9-10H,3-4,8H2,1-2H3;5-8H,4H2,1-3H3
InChIKeyJEQKWPDKCVCPKZ-UHFFFAOYSA-N
XLogP15.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.56
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene?
The IUPAC name of 2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene (CID 158894354) is 2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene?
The canonical SMILES for 2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene is CC(C)c1ccc(COCC(C)(F)F)cc1.CC(C)c1ccc(COCCC(C)(F)F)cc1.CC(C)c1ccc(OCC2CC2)c(F)c1.CCOc1ccc(C(C)C)cc1Cl.
What is the InChIKey of 2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene?
The InChIKey is JEQKWPDKCVCPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O.C13H18F2O.C13H17FO.C11H15ClO/c1-11(2)13-6-4-12(5-7-13)10-17-9-8-14(3,15)16;1-10(2)12-6-4-11(5-7-12)8-16-9-13(3,14)15;1-9(2)11-5-6-13(12(14)7-11)15-8-10-3-4-10;1-4-13-11-6-5-9(8(2)3)7-10(11)12/h4-7,11H,8-10H2,1-3H3;4-7,10H,8-9H2,1-3H3;5-7,9-10H,3-4,8H2,1-2H3;5-8H,4H2,1-3H3.
What are the key properties of 2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene?
2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene has a molecular weight of 877.56 g/mol, XLogP of 15.95, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-4-propan-2-ylbenzene;1-(cyclopropylmethoxy)-2-fluoro-4-propan-2-ylbenzene;1-(3,3-difluorobutoxymethyl)-4-propan-2-ylbenzene;1-(2,2-difluoropropoxymethyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 158894354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).