N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline

C14H12F2N2O2 — CID 43425317

IUPACN-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NCc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12F2N2O2/c1-9-2-4-11(7-14(9)18(19)20)17-8-10-3-5-12(15)13(16)6-10/h2-7,17H,8H2,1H3
InChIKeyRLZZIQWSCAAUCW-UHFFFAOYSA-N
MW278.26 g/mol
LogP3.79
Rot. Bonds4

About N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline

N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline (PubChem CID 43425317) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
PubChem CID43425317
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC NameN-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NCc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12F2N2O2/c1-9-2-4-11(7-14(9)18(19)20)17-8-10-3-5-12(15)13(16)6-10/h2-7,17H,8H2,1H3
InChIKeyRLZZIQWSCAAUCW-UHFFFAOYSA-N
XLogP3.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 53.79
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-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 60720615
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749175
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
CID 78982385
4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
CID 86785176

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline (CID 43425317) is N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline is Cc1ccc(NCc2ccc(F)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline?
The InChIKey is RLZZIQWSCAAUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-9-2-4-11(7-14(9)18(19)20)17-8-10-3-5-12(15)13(16)6-10/h2-7,17H,8H2,1H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline?
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline has a molecular weight of 278.26 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline is sourced from PubChem (CID 43425317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).