N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline

C16H17FN2O2 — CID 62665423

IUPACN-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline
SMILESCC(C)N(Cc1ccccc1)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O2/c1-12(2)18(11-13-7-4-3-5-8-13)15-10-6-9-14(17)16(15)19(20)21/h3-10,12H,11H2,1-2H3
InChIKeySGOYSXNMHXJXIC-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.15
Rot. Bonds5

About N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline

N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline (PubChem CID 62665423) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline.

Molecular Properties

Compound NameN-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline
PubChem CID62665423
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC NameN-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline
SMILESCC(C)N(Cc1ccccc1)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O2/c1-12(2)18(11-13-7-4-3-5-8-13)15-10-6-9-14(17)16(15)19(20)21/h3-10,12H,11H2,1-2H3
InChIKeySGOYSXNMHXJXIC-UHFFFAOYSA-N
XLogP4.15
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline
CID 62663637
2-(aminomethyl)-N-benzyl-3-fluoro-N-propan-2-ylaniline
CID 79515468
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
3-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 61395066
3-fluoro-N-methyl-2-nitro-N-phenylaniline
CID 62663622
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 61397771
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 62828295
2-[benzyl(propan-2-yl)amino]benzonitrile
CID 29273370
1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine
CID 80820580
3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine
CID 63075720
3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid
CID 113332074

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline?
The IUPAC name of N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline (CID 62665423) is N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline.
What is the SMILES notation for N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline?
The canonical SMILES for N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline is CC(C)N(Cc1ccccc1)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline?
The InChIKey is SGOYSXNMHXJXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-12(2)18(11-13-7-4-3-5-8-13)15-10-6-9-14(17)16(15)19(20)21/h3-10,12H,11H2,1-2H3.
What are the key properties of N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline?
N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline has a molecular weight of 288.32 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline is sourced from PubChem (CID 62665423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).