[(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate

C19H21F3N2O5S — CID 87891543

IUPAC[(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate
SMILESCC[C@H](COS(C)(=O)=O)N(Cc1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21F3N2O5S/c1-3-16(13-29-30(2,27)28)23(12-14-7-5-4-6-8-14)17-10-9-15(19(20,21)22)11-18(17)24(25)26/h4-11,16H,3,12-13H2,1-2H3/t16-/m1/s1
InChIKeyJVJKUYHIFNDIJW-MRXNPFEDSA-N
MW446.45 g/mol
LogP4.38
Rot. Bonds9

About [(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate

[(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate (PubChem CID 87891543) has the molecular formula C19H21F3N2O5S and a molecular weight of 446.45 g/mol. Its IUPAC name is [(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate
PubChem CID87891543
Molecular FormulaC19H21F3N2O5S
Molecular Weight446.45 g/mol
Exact Mass446.11
IUPAC Name[(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate
SMILESCC[C@H](COS(C)(=O)=O)N(Cc1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21F3N2O5S/c1-3-16(13-29-30(2,27)28)23(12-14-7-5-4-6-8-14)17-10-9-15(19(20,21)22)11-18(17)24(25)26/h4-11,16H,3,12-13H2,1-2H3/t16-/m1/s1
InChIKeyJVJKUYHIFNDIJW-MRXNPFEDSA-N
XLogP4.38
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-nitro-4-(trifluoromethyl)anilino]butyl methanesulfonate
CID 86602208
2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol
CID 122176806
N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide
CID 44523557
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline
CID 142770944
N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate?
The IUPAC name of [(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate (CID 87891543) is [(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate?
The canonical SMILES for [(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate is CC[C@H](COS(C)(=O)=O)N(Cc1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate?
The InChIKey is JVJKUYHIFNDIJW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21F3N2O5S/c1-3-16(13-29-30(2,27)28)23(12-14-7-5-4-6-8-14)17-10-9-15(19(20,21)22)11-18(17)24(25)26/h4-11,16H,3,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate?
[(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate has a molecular weight of 446.45 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate is sourced from PubChem (CID 87891543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).