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

C15H14ClFN2O2 — CID 114830588

IUPAC3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline
SMILESCC(Cc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H14ClFN2O2/c1-10(8-11-2-4-12(17)5-3-11)18-13-6-7-15(19(20)21)14(16)9-13/h2-7,9-10,18H,8H2,1H3
InChIKeyBXYKIEVUYLFSFZ-UHFFFAOYSA-N
MW308.74 g/mol
LogP4.43
Rot. Bonds5

About 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline

3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline (PubChem CID 114830588) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline
PubChem CID114830588
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline
SMILESCC(Cc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H14ClFN2O2/c1-10(8-11-2-4-12(17)5-3-11)18-13-6-7-15(19(20)21)14(16)9-13/h2-7,9-10,18H,8H2,1H3
InChIKeyBXYKIEVUYLFSFZ-UHFFFAOYSA-N
XLogP4.43
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.43
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

2-chloro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzonitrile
CID 63511677
3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 82864734
3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442
N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
CID 63541846
N-[1-(4-fluorophenyl)propan-2-yl]-3-nitropyridin-4-amine
CID 62994861
4-[2-(4-fluoro-2-nitroanilino)propyl]phenol
CID 115494070
N-(3-chloro-4-nitrophenyl)-4-fluorobenzenesulfonamide
CID 82865494
2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
CID 115485422
3-fluoro-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline
CID 114830485
3-chloro-N-(1-cyclohexylethyl)-4-nitroaniline
CID 82864806
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline
CID 82864156
3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115917453

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline?
The IUPAC name of 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline (CID 114830588) is 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline.
What is the SMILES notation for 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline?
The canonical SMILES for 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline is CC(Cc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline?
The InChIKey is BXYKIEVUYLFSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-10(8-11-2-4-12(17)5-3-11)18-13-6-7-15(19(20)21)14(16)9-13/h2-7,9-10,18H,8H2,1H3.
What are the key properties of 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline?
3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline has a molecular weight of 308.74 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline is sourced from PubChem (CID 114830588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).