N,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine

C13H18F3N3O2S — CID 143211137

IUPACN,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine
SMILESCN(C)CCCN(C)Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18F3N3O2S/c1-17(2)7-4-8-18(3)22-12-6-5-10(13(14,15)16)9-11(12)19(20)21/h5-6,9H,4,7-8H2,1-3H3
InChIKeyJDYMYFGFTWLDRF-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.50
Rot. Bonds7

About N,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine

N,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine (PubChem CID 143211137) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine
PubChem CID143211137
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC NameN,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine
SMILESCN(C)CCCN(C)Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18F3N3O2S/c1-17(2)7-4-8-18(3)22-12-6-5-10(13(14,15)16)9-11(12)19(20)21/h5-6,9H,4,7-8H2,1-3H3
InChIKeyJDYMYFGFTWLDRF-UHFFFAOYSA-N
XLogP3.50
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 96563326
(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
CID 974778
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2934544
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096

Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine (CID 143211137) is N,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine is CN(C)CCCN(C)Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine?
The InChIKey is JDYMYFGFTWLDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c1-17(2)7-4-8-18(3)22-12-6-5-10(13(14,15)16)9-11(12)19(20)21/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of N,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine?
N,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine has a molecular weight of 337.37 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,3-diamine is sourced from PubChem (CID 143211137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).