4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol

C18H16ClF3O — CID 144652979

IUPAC4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol
SMILESCc1cc(C(/C=C/c2ccc(O)cc2)C(F)(F)F)cc(Cl)c1C
InChIInChI=1S/C18H16ClF3O/c1-11-9-14(10-17(19)12(11)2)16(18(20,21)22)8-5-13-3-6-15(23)7-4-13/h3-10,16,23H,1-2H3/b8-5+
InChIKeyWWKDQGRJBFLJTA-VMPITWQZSA-N
MW340.77 g/mol
LogP6.02
Rot. Bonds3

About 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol

4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol (PubChem CID 144652979) has the molecular formula C18H16ClF3O and a molecular weight of 340.77 g/mol. Its IUPAC name is 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol
PubChem CID144652979
Molecular FormulaC18H16ClF3O
Molecular Weight340.77 g/mol
Exact Mass340.08
IUPAC Name4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol
SMILESCc1cc(C(/C=C/c2ccc(O)cc2)C(F)(F)F)cc(Cl)c1C
InChIInChI=1S/C18H16ClF3O/c1-11-9-14(10-17(19)12(11)2)16(18(20,21)22)8-5-13-3-6-15(23)7-4-13/h3-10,16,23H,1-2H3/b8-5+
InChIKeyWWKDQGRJBFLJTA-VMPITWQZSA-N
XLogP6.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.77
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene
CID 134222206
ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 134221895
5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline
CID 163611037
2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 134217903
4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 144677615
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134217404
N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide
CID 134217682
1-(3-chloro-4,5-dimethylphenyl)-2,2,2-trifluoroethanol
CID 134225298
1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone
CID 144653199
2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde
CID 134225442
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 90216478

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol?
The IUPAC name of 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol (CID 144652979) is 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol?
The canonical SMILES for 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol is Cc1cc(C(/C=C/c2ccc(O)cc2)C(F)(F)F)cc(Cl)c1C.
What is the InChIKey of 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol?
The InChIKey is WWKDQGRJBFLJTA-VMPITWQZSA-N. The full InChI is InChI=1S/C18H16ClF3O/c1-11-9-14(10-17(19)12(11)2)16(18(20,21)22)8-5-13-3-6-15(23)7-4-13/h3-10,16,23H,1-2H3/b8-5+.
What are the key properties of 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol?
4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol has a molecular weight of 340.77 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol is sourced from PubChem (CID 144652979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).