N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline

C16H17FN2O2 — CID 63541846

IUPACN-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NC(C)Cc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17FN2O2/c1-11-3-8-15(16(9-11)19(20)21)18-12(2)10-13-4-6-14(17)7-5-13/h3-9,12,18H,10H2,1-2H3
InChIKeyKXOADBHCECSHHF-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.09
Rot. Bonds5

About N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline

N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline (PubChem CID 63541846) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
PubChem CID63541846
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC NameN-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NC(C)Cc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17FN2O2/c1-11-3-8-15(16(9-11)19(20)21)18-12(2)10-13-4-6-14(17)7-5-13/h3-9,12,18H,10H2,1-2H3
InChIKeyKXOADBHCECSHHF-UHFFFAOYSA-N
XLogP4.09
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.09
H-Bond Donors ≤ 51
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

4-[2-(4-fluoro-2-nitroanilino)propyl]phenol
CID 115494070
N-[1-(4-fluorophenyl)propan-2-yl]-3-nitropyridin-4-amine
CID 62994861
2-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitroanilino)propanamide
CID 133389578
4-methyl-2-nitro-N-pent-4-yn-2-ylaniline
CID 115671795
N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718677
3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline
CID 114830588
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
4-[1-(3-fluorophenyl)propan-2-ylamino]-3-nitrophenol
CID 114829151
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol
CID 133400193
N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline
CID 113489778

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline (CID 63541846) is N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline is Cc1ccc(NC(C)Cc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline?
The InChIKey is KXOADBHCECSHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11-3-8-15(16(9-11)19(20)21)18-12(2)10-13-4-6-14(17)7-5-13/h3-9,12,18H,10H2,1-2H3.
What are the key properties of N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline?
N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline has a molecular weight of 288.32 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline is sourced from PubChem (CID 63541846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).