N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline

C18H17F3N4O2S — CID 42939443

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCSCCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C18H17F3N4O2S/c1-28-9-8-15(17-23-12-4-2-3-5-13(12)24-17)22-14-7-6-11(18(19,20)21)10-16(14)25(26)27/h2-7,10,15,22H,8-9H2,1H3,(H,23,24)
InChIKeyILDPTSKMNDNIMJ-UHFFFAOYSA-N
MW410.42 g/mol
LogP5.40
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 42939443) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID42939443
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCSCCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C18H17F3N4O2S/c1-28-9-8-15(17-23-12-4-2-3-5-13(12)24-17)22-14-7-6-11(18(19,20)21)10-16(14)25(26)27/h2-7,10,15,22H,8-9H2,1H3,(H,23,24)
InChIKeyILDPTSKMNDNIMJ-UHFFFAOYSA-N
XLogP5.40
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.42
LogP ≤ 55.40
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'}

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 46412452
4-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 40939636
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55344925
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 25491273
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]azanium
CID 7008937
[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]azanium
CID 7008936
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
CID 4807139
2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline
CID 40714525
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline (CID 42939443) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline is CSCCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is ILDPTSKMNDNIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-28-9-8-15(17-23-12-4-2-3-5-13(12)24-17)22-14-7-6-11(18(19,20)21)10-16(14)25(26)27/h2-7,10,15,22H,8-9H2,1H3,(H,23,24).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 410.42 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 42939443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).