6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

C19H22F5NO2 — CID 165379239

IUPAC6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(OC3CCCC(F)(F)CC3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C19H22F5NO2/c1-11(2)25-10-15-14(17(25)26)8-13(9-16(15)19(22,23)24)27-12-4-3-6-18(20,21)7-5-12/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyDXPYMSCHIGMKMN-UHFFFAOYSA-N
MW391.38 g/mol
LogP5.42
Rot. Bonds3

About 6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165379239) has the molecular formula C19H22F5NO2 and a molecular weight of 391.38 g/mol. Its IUPAC name is 6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165379239
Molecular FormulaC19H22F5NO2
Molecular Weight391.38 g/mol
Exact Mass391.16
IUPAC Name6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(OC3CCCC(F)(F)CC3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C19H22F5NO2/c1-11(2)25-10-15-14(17(25)26)8-13(9-16(15)19(22,23)24)27-12-4-3-6-18(20,21)7-5-12/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyDXPYMSCHIGMKMN-UHFFFAOYSA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.38
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165379239) is 6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)N1Cc2c(cc(OC3CCCC(F)(F)CC3)cc2C(F)(F)F)C1=O.
What is the InChIKey of 6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is DXPYMSCHIGMKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F5NO2/c1-11(2)25-10-15-14(17(25)26)8-13(9-16(15)19(22,23)24)27-12-4-3-6-18(20,21)7-5-12/h8-9,11-12H,3-7,10H2,1-2H3.
What are the key properties of 6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 391.38 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165379239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).