N-benzhydryl-4-fluoro-2-nitroaniline

C19H15FN2O2 — CID 146162956

IUPACN-benzhydryl-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H15FN2O2/c20-16-11-12-17(18(13-16)22(23)24)21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,21H
InChIKeySPAYISQUJGSINS-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.94
Rot. Bonds5

About N-benzhydryl-4-fluoro-2-nitroaniline

N-benzhydryl-4-fluoro-2-nitroaniline (PubChem CID 146162956) has the molecular formula C19H15FN2O2 and a molecular weight of 322.34 g/mol. Its IUPAC name is N-benzhydryl-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-benzhydryl-4-fluoro-2-nitroaniline
PubChem CID146162956
Molecular FormulaC19H15FN2O2
Molecular Weight322.34 g/mol
Exact Mass322.11
IUPAC NameN-benzhydryl-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H15FN2O2/c20-16-11-12-17(18(13-16)22(23)24)21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,21H
InChIKeySPAYISQUJGSINS-UHFFFAOYSA-N
XLogP4.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.94
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-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline
CID 133331978
N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline
CID 60706732
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline
CID 133364043
N-benzhydryl-2,4-difluoroaniline
CID 82096621
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 113415980
2-(benzhydrylamino)-5-fluorobenzoic acid
CID 71762912
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline
CID 133398628
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
(4-fluoro-2-nitrophenyl)urea
CID 69476086

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-fluoro-2-nitroaniline?
The IUPAC name of N-benzhydryl-4-fluoro-2-nitroaniline (CID 146162956) is N-benzhydryl-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-benzhydryl-4-fluoro-2-nitroaniline?
The canonical SMILES for N-benzhydryl-4-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(F)ccc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-4-fluoro-2-nitroaniline?
The InChIKey is SPAYISQUJGSINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2/c20-16-11-12-17(18(13-16)22(23)24)21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,21H.
What are the key properties of N-benzhydryl-4-fluoro-2-nitroaniline?
N-benzhydryl-4-fluoro-2-nitroaniline has a molecular weight of 322.34 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-fluoro-2-nitroaniline is sourced from PubChem (CID 146162956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).