1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene

C14H9Cl2F3OS — CID 20524737

IUPAC1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene
SMILESCSc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C14H9Cl2F3OS/c1-21-13-7-9(3-4-10(13)15)20-12-5-2-8(6-11(12)16)14(17,18)19/h2-7H,1H3
InChIKeyCMVNVZBFBWZFGS-UHFFFAOYSA-N
MW353.19 g/mol
LogP6.53
Rot. Bonds3

About 1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene

1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene (PubChem CID 20524737) has the molecular formula C14H9Cl2F3OS and a molecular weight of 353.19 g/mol. Its IUPAC name is 1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene
PubChem CID20524737
Molecular FormulaC14H9Cl2F3OS
Molecular Weight353.19 g/mol
Exact Mass351.97
IUPAC Name1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene
SMILESCSc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C14H9Cl2F3OS/c1-21-13-7-9(3-4-10(13)15)20-12-5-2-8(6-11(12)16)14(17,18)19/h2-7H,1H3
InChIKeyCMVNVZBFBWZFGS-UHFFFAOYSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.19
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate
CID 57020912
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
CID 20536118
2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene
CID 54063494
CID 89104061
CID 89104061
1-chloro-2-(2-chloroethoxy)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene
CID 20554022
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 87743733
1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene
CID 170998677

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene?
The IUPAC name of 1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene (CID 20524737) is 1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene?
The canonical SMILES for 1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene is CSc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl.
What is the InChIKey of 1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene?
The InChIKey is CMVNVZBFBWZFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3OS/c1-21-13-7-9(3-4-10(13)15)20-12-5-2-8(6-11(12)16)14(17,18)19/h2-7H,1H3.
What are the key properties of 1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene?
1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene has a molecular weight of 353.19 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene is sourced from PubChem (CID 20524737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).