2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone

C22H29F2NO2 — CID 146687957

IUPAC2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone
SMILESO=C(CC1CCC(F)(F)CC1)c1cccc(C2CC2NC2CCOCC2)c1
InChIInChI=1S/C22H29F2NO2/c23-22(24)8-4-15(5-9-22)12-21(26)17-3-1-2-16(13-17)19-14-20(19)25-18-6-10-27-11-7-18/h1-3,13,15,18-20,25H,4-12,14H2
InChIKeyPWXIWHGBBQGRPC-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.71
Rot. Bonds6

About 2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone

2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone (PubChem CID 146687957) has the molecular formula C22H29F2NO2 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone
PubChem CID146687957
Molecular FormulaC22H29F2NO2
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone
SMILESO=C(CC1CCC(F)(F)CC1)c1cccc(C2CC2NC2CCOCC2)c1
InChIInChI=1S/C22H29F2NO2/c23-22(24)8-4-15(5-9-22)12-21(26)17-3-1-2-16(13-17)19-14-20(19)25-18-6-10-27-11-7-18/h1-3,13,15,18-20,25H,4-12,14H2
InChIKeyPWXIWHGBBQGRPC-UHFFFAOYSA-N
XLogP4.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 58381250
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CID 58381280

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone (CID 146687957) is 2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone is O=C(CC1CCC(F)(F)CC1)c1cccc(C2CC2NC2CCOCC2)c1.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone?
The InChIKey is PWXIWHGBBQGRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NO2/c23-22(24)8-4-15(5-9-22)12-21(26)17-3-1-2-16(13-17)19-14-20(19)25-18-6-10-27-11-7-18/h1-3,13,15,18-20,25H,4-12,14H2.
What are the key properties of 2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone?
2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone has a molecular weight of 377.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-1-[3-[2-(oxan-4-ylamino)cyclopropyl]phenyl]ethanone is sourced from PubChem (CID 146687957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).