2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline

C16H22FN3O2 — CID 153448567

IUPAC2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline
SMILES[C-]#[N+]Cc1cc(F)c(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22FN3O2/c1-11(2)9-19(10-12(3)4)16-14(17)6-13(8-18-5)7-15(16)20(21)22/h6-7,11-12H,8-10H2,1-4H3
InChIKeyPSHRARVGMPHUKQ-UHFFFAOYSA-N
MW307.37 g/mol
LogP4.27
Rot. Bonds7

About 2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline

2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline (PubChem CID 153448567) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline.

Molecular Properties

Compound Name2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline
PubChem CID153448567
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline
SMILES[C-]#[N+]Cc1cc(F)c(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22FN3O2/c1-11(2)9-19(10-12(3)4)16-14(17)6-13(8-18-5)7-15(16)20(21)22/h6-7,11-12H,8-10H2,1-4H3
InChIKeyPSHRARVGMPHUKQ-UHFFFAOYSA-N
XLogP4.27
TPSA50.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

1-fluoro-4-(isocyanomethyl)-2-nitrobenzene
CID 149135058
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline
CID 140744588
N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20503007
methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699653
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
[2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone
CID 134109032
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
CID 82506050
4-(2-chloropropyl)-1-fluoro-2-nitrobenzene
CID 82255524
4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
CID 113419617
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine
CID 112754433

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline?
The IUPAC name of 2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline (CID 153448567) is 2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline.
What is the SMILES notation for 2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline?
The canonical SMILES for 2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline is [C-]#[N+]Cc1cc(F)c(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline?
The InChIKey is PSHRARVGMPHUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-11(2)9-19(10-12(3)4)16-14(17)6-13(8-18-5)7-15(16)20(21)22/h6-7,11-12H,8-10H2,1-4H3.
What are the key properties of 2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline?
2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline has a molecular weight of 307.37 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline is sourced from PubChem (CID 153448567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).