1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one

C26H38F2O — CID 142331721

IUPAC1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCCCC1CCC(C2CCC(c3ccc(C(=O)C(C)(C)C)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H38F2O/c1-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-15-16-22(24(28)23(21)27)25(29)26(2,3)4/h15-20H,5-14H2,1-4H3
InChIKeyMTGKQBLBTNVMSE-UHFFFAOYSA-N
MW404.59 g/mol
LogP8.07
Rot. Bonds5

About 1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one

1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one (PubChem CID 142331721) has the molecular formula C26H38F2O and a molecular weight of 404.59 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one
PubChem CID142331721
Molecular FormulaC26H38F2O
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCCCC1CCC(C2CCC(c3ccc(C(=O)C(C)(C)C)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H38F2O/c1-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-15-16-22(24(28)23(21)27)25(29)26(2,3)4/h15-20H,5-14H2,1-4H3
InChIKeyMTGKQBLBTNVMSE-UHFFFAOYSA-N
XLogP8.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-[3-fluoro-2-hydroxy-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]propan-1-one
CID 58942520
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
1-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331621
1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118287285
(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603
1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118283767
[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate
CID 101167001
2,3-difluoro-1-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 157321336
1-[4-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67738107
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
2,3-difluoro-1-[(Z)-prop-1-enoxy]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358464
2,3-difluoro-1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(1,2,2,2-tetradeuterio-1-fluoroethyl)benzene
CID 142671416

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one (CID 142331721) is 1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one is CCCC1CCC(C2CCC(c3ccc(C(=O)C(C)(C)C)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is MTGKQBLBTNVMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2O/c1-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-15-16-22(24(28)23(21)27)25(29)26(2,3)4/h15-20H,5-14H2,1-4H3.
What are the key properties of 1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one?
1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 404.59 g/mol, XLogP of 8.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 142331721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).