N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine

C11H16FN3O2 — CID 90383171

IUPACN'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16FN3O2/c1-13(2)6-7-14(3)11-8-9(12)4-5-10(11)15(16)17/h4-5,8H,6-7H2,1-3H3
InChIKeyKSGDVQBVANHVCC-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.73
Rot. Bonds5

About N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine

N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 90383171) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
PubChem CID90383171
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC NameN'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16FN3O2/c1-13(2)6-7-14(3)11-8-9(12)4-5-10(11)15(16)17/h4-5,8H,6-7H2,1-3H3
InChIKeyKSGDVQBVANHVCC-UHFFFAOYSA-N
XLogP1.73
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 62375711
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N-ethyl-5-fluoro-2-nitro-N-propylaniline
CID 142511621
2-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methylbenzene-1,2-diamine
CID 63693587
3-(4-fluoro-N-methyl-2-nitroanilino)propanoic acid
CID 60986759
5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642153
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
2-N-[2-(dimethylamino)ethyl]-4-fluoro-1-N-iodo-2-N-methylbenzene-1,2-diamine
CID 155016597
5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline
CID 90077972
3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile
CID 133478152
N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
CID 60876212
4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine
CID 154940011

Frequently Asked Questions

What is the IUPAC name of N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine (CID 90383171) is N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is KSGDVQBVANHVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-13(2)6-7-14(3)11-8-9(12)4-5-10(11)15(16)17/h4-5,8H,6-7H2,1-3H3.
What are the key properties of N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine?
N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 241.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 90383171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).