2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene

C20H17ClF6 — CID 134217903

IUPAC2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
SMILESCc1ccc(/C=C/C(c2cc(C)c(Cl)c(C)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H17ClF6/c1-11-4-5-14(10-17(11)20(25,26)27)6-7-16(19(22,23)24)15-8-12(2)18(21)13(3)9-15/h4-10,16H,1-3H3/b7-6+
InChIKeyPWQRINNFPKJOMK-VOTSOKGWSA-N
MW406.80 g/mol
LogP7.64
Rot. Bonds3

About 2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene

2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene (PubChem CID 134217903) has the molecular formula C20H17ClF6 and a molecular weight of 406.80 g/mol. Its IUPAC name is 2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene.

Molecular Properties

Compound Name2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
PubChem CID134217903
Molecular FormulaC20H17ClF6
Molecular Weight406.80 g/mol
Exact Mass406.09
IUPAC Name2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
SMILESCc1ccc(/C=C/C(c2cc(C)c(Cl)c(C)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H17ClF6/c1-11-4-5-14(10-17(11)20(25,26)27)6-7-16(19(22,23)24)15-8-12(2)18(21)13(3)9-15/h4-10,16H,1-3H3/b7-6+
InChIKeyPWQRINNFPKJOMK-VOTSOKGWSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.80
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,4-trichloro-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 134217547
4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde
CID 134225442
5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene
CID 134222206
[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
CID 144677584
ethyl 2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 89308636
[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
CID 123707372
4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol
CID 144652979
4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 123947113
4-[3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)benzamide
CID 123485277
N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide
CID 134225562
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134217404
4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236643

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene?
The IUPAC name of 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) is 2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene.
What is the SMILES notation for 2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene?
The canonical SMILES for 2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene is Cc1ccc(/C=C/C(c2cc(C)c(Cl)c(C)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene?
The InChIKey is PWQRINNFPKJOMK-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H17ClF6/c1-11-4-5-14(10-17(11)20(25,26)27)6-7-16(19(22,23)24)15-8-12(2)18(21)13(3)9-15/h4-10,16H,1-3H3/b7-6+.
What are the key properties of 2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene?
2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene has a molecular weight of 406.80 g/mol, XLogP of 7.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-dimethyl-5-[(E)-1,1,1-trifluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene is sourced from PubChem (CID 134217903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).