4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one

C21H21F3O2 — CID 57311135

IUPAC4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESO=C1CCC(c2ccc(COCc3ccccc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H21F3O2/c22-21(23,24)20-12-16(14-26-13-15-4-2-1-3-5-15)6-11-19(20)17-7-9-18(25)10-8-17/h1-6,11-12,17H,7-10,13-14H2
InChIKeyKRCWXGRWIKUGKG-UHFFFAOYSA-N
MW362.39 g/mol
LogP5.65
Rot. Bonds5

About 4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one

4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one (PubChem CID 57311135) has the molecular formula C21H21F3O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one
PubChem CID57311135
Molecular FormulaC21H21F3O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESO=C1CCC(c2ccc(COCc3ccccc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H21F3O2/c22-21(23,24)20-12-16(14-26-13-15-4-2-1-3-5-15)6-11-19(20)17-7-9-18(25)10-8-17/h1-6,11-12,17H,7-10,13-14H2
InChIKeyKRCWXGRWIKUGKG-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-phenylcyclobutanone
CID 10237920
(5R)-5-(4-fluorophenyl)-3-[3-(methoxymethyl)phenyl]cyclohex-2-en-1-one
CID 44144025
(5R)-5-(4-fluorophenyl)-3-[2-(methoxymethyl)phenyl]cyclohex-2-en-1-one
CID 44144028
4-[2-[(1S,2R,4aS,8aS)-1,4a,5-trimethyl-7-oxo-2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 46911162
ethyl (6E)-5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate
CID 5703369
Ethyl 4-(2-benzoyl-5-fluorophenyl)benzoate
CID 134941486
ethyl (6E)-6-[(4-fluorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 5703368
2,5-Di(trifluoromethyl)benzoic acid, cyclohexylmethyl ester
CID 91700823
Pentadecafluorooctanoic acid, naphth-2-ylmethyl ester
CID 91717646
[(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 11445143
trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one
CID 11561425
methyl 3-methoxy-1-phenyl-6-(trifluoromethyl)-1H-indene-2-carboxylate
CID 11961481

Frequently Asked Questions

What is the IUPAC name of 4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one?
The IUPAC name of 4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one (CID 57311135) is 4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one is O=C1CCC(c2ccc(COCc3ccccc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one?
The InChIKey is KRCWXGRWIKUGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O2/c22-21(23,24)20-12-16(14-26-13-15-4-2-1-3-5-15)6-11-19(20)17-7-9-18(25)10-8-17/h1-6,11-12,17H,7-10,13-14H2.
What are the key properties of 4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one?
4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one has a molecular weight of 362.39 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 57311135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).