2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline

C14H11ClF3NOS — CID 168863796

IUPAC2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline
SMILESNc1ccc(OCc2ccc(SC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C14H11ClF3NOS/c15-12-7-10(3-6-13(12)19)20-8-9-1-4-11(5-2-9)21-14(16,17)18/h1-7H,8,19H2
InChIKeyUXTHJCCYEVPICK-UHFFFAOYSA-N
MW333.76 g/mol
LogP5.11
Rot. Bonds4

About 2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline

2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline (PubChem CID 168863796) has the molecular formula C14H11ClF3NOS and a molecular weight of 333.76 g/mol. Its IUPAC name is 2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline.

Molecular Properties

Compound Name2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline
PubChem CID168863796
Molecular FormulaC14H11ClF3NOS
Molecular Weight333.76 g/mol
Exact Mass333.02
IUPAC Name2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline
SMILESNc1ccc(OCc2ccc(SC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C14H11ClF3NOS/c15-12-7-10(3-6-13(12)19)20-8-9-1-4-11(5-2-9)21-14(16,17)18/h1-7H,8,19H2
InChIKeyUXTHJCCYEVPICK-UHFFFAOYSA-N
XLogP5.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.76
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-tert-butylphenyl)methoxy]-2-chloroaniline
CID 63404633
2-chloro-4-[(4-methoxyphenyl)methoxy]aniline
CID 62113615
2-chloro-4-[(4-chloro-3-fluorophenyl)methoxy]aniline
CID 107878038
4-[(4-methylsulfanylphenyl)methoxy]benzene-1,2-diamine
CID 69309683
2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460490
2-chloro-4-[(3-chlorophenoxy)methyl]aniline
CID 117220338
2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline
CID 106704391
2-chloro-5-[(3-chloro-4-fluorophenoxy)methyl]aniline
CID 63880017
[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
CID 102723774
[4-[(3-chloro-4-fluorophenoxy)methyl]phenyl]methanamine
CID 63880371
2-chloro-4-[(3-methoxyphenoxy)methyl]aniline
CID 117220355
2-chloro-4-[[2-(trifluoromethyl)phenoxy]methyl]aniline
CID 117220190

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline?
The IUPAC name of 2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline (CID 168863796) is 2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline.
What is the SMILES notation for 2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline?
The canonical SMILES for 2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline is Nc1ccc(OCc2ccc(SC(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline?
The InChIKey is UXTHJCCYEVPICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NOS/c15-12-7-10(3-6-13(12)19)20-8-9-1-4-11(5-2-9)21-14(16,17)18/h1-7H,8,19H2.
What are the key properties of 2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline?
2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline has a molecular weight of 333.76 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]aniline is sourced from PubChem (CID 168863796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).