(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid

C17H19F3O3 — CID 67844168

IUPAC(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid
SMILESO=C(O)/C=C/CC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H19F3O3/c18-17(19,20)23-15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(21)22/h1,3,8-13H,2,4-7H2,(H,21,22)/b3-1+
InChIKeyNYPDBLVBXZLUNL-HNQUOIGGSA-N
MW328.33 g/mol
LogP4.89
Rot. Bonds5

About (E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid

(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid (PubChem CID 67844168) has the molecular formula C17H19F3O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is (E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid
PubChem CID67844168
Molecular FormulaC17H19F3O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid
SMILESO=C(O)/C=C/CC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H19F3O3/c18-17(19,20)23-15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(21)22/h1,3,8-13H,2,4-7H2,(H,21,22)/b3-1+
InChIKeyNYPDBLVBXZLUNL-HNQUOIGGSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid
CID 67642976
(E)-4-[4-(4-propylphenyl)cyclohexyl]but-2-enoic acid
CID 67642965
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 159374732
(2E,4E)-6-[4-(4-fluorophenyl)cyclohexyl]hexa-2,4-dienoic acid
CID 18689105
(E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid
CID 67642810
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
(Z)-2-fluoro-3-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethyl]cyclohexyl]prop-2-enenitrile
CID 67590520
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid
CID 155250345
1-[4-(2,2-difluoropentyl)cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19746989
[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate
CID 139645778

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid?
The IUPAC name of (E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid (CID 67844168) is (E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid is O=C(O)/C=C/CC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid?
The InChIKey is NYPDBLVBXZLUNL-HNQUOIGGSA-N. The full InChI is InChI=1S/C17H19F3O3/c18-17(19,20)23-15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(21)22/h1,3,8-13H,2,4-7H2,(H,21,22)/b3-1+.
What are the key properties of (E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid?
(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid has a molecular weight of 328.33 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid is sourced from PubChem (CID 67844168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).