2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline

C16H23F3N2O2S — CID 129162275

IUPAC2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline
SMILESCCCCC[C@H](CC)SCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23F3N2O2S/c1-3-5-6-7-13(4-2)24-11-20-14-9-8-12(16(17,18)19)10-15(14)21(22)23/h8-10,13,20H,3-7,11H2,1-2H3/t13-/m0/s1
InChIKeyWEOMZZMQDAJSCO-ZDUSSCGKSA-N
MW364.43 g/mol
LogP6.08
Rot. Bonds10

About 2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline

2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline (PubChem CID 129162275) has the molecular formula C16H23F3N2O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline
PubChem CID129162275
Molecular FormulaC16H23F3N2O2S
Molecular Weight364.43 g/mol
Exact Mass364.14
IUPAC Name2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline
SMILESCCCCC[C@H](CC)SCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23F3N2O2S/c1-3-5-6-7-13(4-2)24-11-20-14-9-8-12(16(17,18)19)10-15(14)21(22)23/h8-10,13,20H,3-7,11H2,1-2H3/t13-/m0/s1
InChIKeyWEOMZZMQDAJSCO-ZDUSSCGKSA-N
XLogP6.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.43
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline
CID 129155907
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640770
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline (CID 129162275) is 2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline is CCCCC[C@H](CC)SCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline?
The InChIKey is WEOMZZMQDAJSCO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23F3N2O2S/c1-3-5-6-7-13(4-2)24-11-20-14-9-8-12(16(17,18)19)10-15(14)21(22)23/h8-10,13,20H,3-7,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline?
2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline has a molecular weight of 364.43 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 129162275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).