2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine

C14H12ClF3N2O3S — CID 86740268

IUPAC2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
SMILESCNS.O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C13H7ClF3NO3.CH5NS/c14-11-7-8(13(15,16)17)1-6-12(11)21-10-4-2-9(3-5-10)18(19)20;1-2-3/h1-7H;2-3H,1H3
InChIKeyRVTUZRVRDPCCLW-UHFFFAOYSA-N
MW380.78 g/mol
LogP5.11
Rot. Bonds3

About 2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine

2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine (PubChem CID 86740268) has the molecular formula C14H12ClF3N2O3S and a molecular weight of 380.78 g/mol. Its IUPAC name is 2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine.

Molecular Properties

Compound Name2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
PubChem CID86740268
Molecular FormulaC14H12ClF3N2O3S
Molecular Weight380.78 g/mol
Exact Mass380.02
IUPAC Name2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
SMILESCNS.O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C13H7ClF3NO3.CH5NS/c14-11-7-8(13(15,16)17)1-6-12(11)21-10-4-2-9(3-5-10)18(19)20;1-2-3/h1-7H;2-3H,1H3
InChIKeyRVTUZRVRDPCCLW-UHFFFAOYSA-N
XLogP5.11
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.78
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81155419
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone
CID 20519127
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
CID 12505133
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine?
The IUPAC name of 2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine (CID 86740268) is 2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine.
What is the SMILES notation for 2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine?
The canonical SMILES for 2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine is CNS.O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine?
The InChIKey is RVTUZRVRDPCCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO3.CH5NS/c14-11-7-8(13(15,16)17)1-6-12(11)21-10-4-2-9(3-5-10)18(19)20;1-2-3/h1-7H;2-3H,1H3.
What are the key properties of 2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine?
2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine has a molecular weight of 380.78 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine is sourced from PubChem (CID 86740268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).