N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline

C16H15FN2O2 — CID 79970234

IUPACN-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(C3CC3)cc2)c(F)c1
InChIInChI=1S/C16H15FN2O2/c17-15-9-14(19(20)21)7-8-16(15)18-10-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-9,13,18H,5-6,10H2
InChIKeyDVRAIVPATSKWOM-UHFFFAOYSA-N
MW286.31 g/mol
LogP4.22
Rot. Bonds5

About N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline

N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline (PubChem CID 79970234) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
PubChem CID79970234
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC NameN-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(C3CC3)cc2)c(F)c1
InChIInChI=1S/C16H15FN2O2/c17-15-9-14(19(20)21)7-8-16(15)18-10-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-9,13,18H,5-6,10H2
InChIKeyDVRAIVPATSKWOM-UHFFFAOYSA-N
XLogP4.22
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 54.22
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

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline
CID 105358185
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574355
N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
CID 79970017
2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
CID 2850630
N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline
CID 115526428
5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
CID 60964784
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline?
The IUPAC name of N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline (CID 79970234) is N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline?
The canonical SMILES for N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccc(C3CC3)cc2)c(F)c1.
What is the InChIKey of N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline?
The InChIKey is DVRAIVPATSKWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c17-15-9-14(19(20)21)7-8-16(15)18-10-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-9,13,18H,5-6,10H2.
What are the key properties of N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline?
N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline has a molecular weight of 286.31 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline is sourced from PubChem (CID 79970234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).