4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline

C14H12ClFN2O2S — CID 66079326

IUPAC4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCCSc1ccccc1
InChIInChI=1S/C14H12ClFN2O2S/c15-11-8-14(18(19)20)13(9-12(11)16)17-6-7-21-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2
InChIKeyNYRMFDHIBBNPRK-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.59
Rot. Bonds6

About 4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline

4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline (PubChem CID 66079326) has the molecular formula C14H12ClFN2O2S and a molecular weight of 326.78 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline
PubChem CID66079326
Molecular FormulaC14H12ClFN2O2S
Molecular Weight326.78 g/mol
Exact Mass326.03
IUPAC Name4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCCSc1ccccc1
InChIInChI=1S/C14H12ClFN2O2S/c15-11-8-14(18(19)20)13(9-12(11)16)17-6-7-21-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2
InChIKeyNYRMFDHIBBNPRK-UHFFFAOYSA-N
XLogP4.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66101804
4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 60667122
4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline
CID 114248238
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline
CID 62532646
5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline
CID 106429966
4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 114468581
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 106430921
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline?
The IUPAC name of 4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline (CID 66079326) is 4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline.
What is the SMILES notation for 4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline?
The canonical SMILES for 4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline is O=[N+]([O-])c1cc(Cl)c(F)cc1NCCSc1ccccc1.
What is the InChIKey of 4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline?
The InChIKey is NYRMFDHIBBNPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2S/c15-11-8-14(18(19)20)13(9-12(11)16)17-6-7-21-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2.
What are the key properties of 4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline?
4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline has a molecular weight of 326.78 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline is sourced from PubChem (CID 66079326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).