N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline

C17H16F2N2O3 — CID 133333462

IUPACN-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NC(c2ccccc2)C2CC2)cc1OC(F)F
InChIInChI=1S/C17H16F2N2O3/c18-17(19)24-15-10-13(8-9-14(15)21(22)23)20-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16-17,20H,6-7H2
InChIKeyNAYRCROZHSEZKS-UHFFFAOYSA-N
MW334.32 g/mol
LogP4.76
Rot. Bonds7

About N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline

N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline (PubChem CID 133333462) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline.

Molecular Properties

Compound NameN-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
PubChem CID133333462
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC NameN-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NC(c2ccccc2)C2CC2)cc1OC(F)F
InChIInChI=1S/C17H16F2N2O3/c18-17(19)24-15-10-13(8-9-14(15)21(22)23)20-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16-17,20H,6-7H2
InChIKeyNAYRCROZHSEZKS-UHFFFAOYSA-N
XLogP4.76
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine
CID 133430442
N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline
CID 60706732
trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
CID 133495377
N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine
CID 133474039
3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline
CID 133321069
2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol
CID 133445260
2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol
CID 133428062
(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide
CID 96514822
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine
CID 100638219
N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline
CID 94156800

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline?
The IUPAC name of N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline (CID 133333462) is N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline.
What is the SMILES notation for N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline?
The canonical SMILES for N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline is O=[N+]([O-])c1ccc(NC(c2ccccc2)C2CC2)cc1OC(F)F.
What is the InChIKey of N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline?
The InChIKey is NAYRCROZHSEZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c18-17(19)24-15-10-13(8-9-14(15)21(22)23)20-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16-17,20H,6-7H2.
What are the key properties of N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline?
N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline has a molecular weight of 334.32 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline is sourced from PubChem (CID 133333462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).