2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane

C17H20Cl2F2N2O2S — CID 165005192

IUPAC2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane
SMILESC.C.COc1cc(N)c(Cl)cc1F.COc1cc(SC#N)c(Cl)cc1F
InChIInChI=1S/C8H5ClFNOS.C7H7ClFNO.2CH4/c1-12-7-3-8(13-4-11)5(9)2-6(7)10;1-11-7-3-6(10)4(8)2-5(7)9;;/h2-3H,1H3;2-3H,10H2,1H3;2*1H4
InChIKeyIVVHWHWDYZWCSJ-UHFFFAOYSA-N
MW425.33 g/mol
LogP6.40
Rot. Bonds3

About 2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane

2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane (PubChem CID 165005192) has the molecular formula C17H20Cl2F2N2O2S and a molecular weight of 425.33 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane
PubChem CID165005192
Molecular FormulaC17H20Cl2F2N2O2S
Molecular Weight425.33 g/mol
Exact Mass424.06
IUPAC Name2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane
SMILESC.C.COc1cc(N)c(Cl)cc1F.COc1cc(SC#N)c(Cl)cc1F
InChIInChI=1S/C8H5ClFNOS.C7H7ClFNO.2CH4/c1-12-7-3-8(13-4-11)5(9)2-6(7)10;1-11-7-3-6(10)4(8)2-5(7)9;;/h2-3H,1H3;2-3H,10H2,1H3;2*1H4
InChIKeyIVVHWHWDYZWCSJ-UHFFFAOYSA-N
XLogP6.40
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 63600005
1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline
CID 158676801
2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile
CID 19986362
2-chloro-4-fluoro-5-(2-methoxyphenyl)aniline
CID 171921707
2,5-difluoro-4-methoxyaniline
CID 45090681
1-chloro-2,4-difluoro-5-methoxybenzene
CID 124706419
5-(2-chloro-4-fluoro-5-methoxyphenyl)sulfanyl-1H-pyrazole
CID 174313540
(2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate
CID 126656983
2-(3,5-dichlorophenoxy)-5-fluoro-4-methoxyaniline
CID 63598612
2-(2,4-difluorophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 55217046
5-fluoro-2-(4-fluorophenyl)sulfanyl-4-methoxyaniline
CID 63597738
2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258755

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane?
The IUPAC name of 2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane (CID 165005192) is 2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane.
What is the SMILES notation for 2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane?
The canonical SMILES for 2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane is C.C.COc1cc(N)c(Cl)cc1F.COc1cc(SC#N)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane?
The InChIKey is IVVHWHWDYZWCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNOS.C7H7ClFNO.2CH4/c1-12-7-3-8(13-4-11)5(9)2-6(7)10;1-11-7-3-6(10)4(8)2-5(7)9;;/h2-3H,1H3;2-3H,10H2,1H3;2*1H4.
What are the key properties of 2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane?
2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane has a molecular weight of 425.33 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-methoxyaniline;(2-chloro-4-fluoro-5-methoxyphenyl) thiocyanate;methane is sourced from PubChem (CID 165005192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).