N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline

C15H14F2N2O2 — CID 43719632

IUPACN-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
SMILESCc1c(NC(C)c2ccc(F)c(F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14F2N2O2/c1-9-14(4-3-5-15(9)19(20)21)18-10(2)11-6-7-12(16)13(17)8-11/h3-8,10,18H,1-2H3
InChIKeyGLANWWBBGMZYKH-UHFFFAOYSA-N
MW292.29 g/mol
LogP4.35
Rot. Bonds4

About N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline

N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline (PubChem CID 43719632) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
PubChem CID43719632
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
SMILESCc1c(NC(C)c2ccc(F)c(F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14F2N2O2/c1-9-14(4-3-5-15(9)19(20)21)18-10(2)11-6-7-12(16)13(17)8-11/h3-8,10,18H,1-2H3
InChIKeyGLANWWBBGMZYKH-UHFFFAOYSA-N
XLogP4.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 54.35
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-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719641
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 82963677
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9107653
2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719701
2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
CID 81306227
4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol
CID 43719688
5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719554
N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline
CID 43719693
4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9107680
N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline
CID 114871287
N-[1-(3,4-difluorophenyl)ethyl]naphthalen-1-amine
CID 43108042

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline (CID 43719632) is N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline is Cc1c(NC(C)c2ccc(F)c(F)c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline?
The InChIKey is GLANWWBBGMZYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-9-14(4-3-5-15(9)19(20)21)18-10(2)11-6-7-12(16)13(17)8-11/h3-8,10,18H,1-2H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline?
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline has a molecular weight of 292.29 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline is sourced from PubChem (CID 43719632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).