N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline

C14H11ClF2N2O2 — CID 63539785

IUPACN-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline
SMILESCC(Nc1c([N+](=O)[O-])ccc(F)c1F)c1cccc(Cl)c1
InChIInChI=1S/C14H11ClF2N2O2/c1-8(9-3-2-4-10(15)7-9)18-14-12(19(20)21)6-5-11(16)13(14)17/h2-8,18H,1H3
InChIKeyXNQYBFQNPBEVMA-UHFFFAOYSA-N
MW312.70 g/mol
LogP4.70
Rot. Bonds4

About N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline

N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline (PubChem CID 63539785) has the molecular formula C14H11ClF2N2O2 and a molecular weight of 312.70 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline
PubChem CID63539785
Molecular FormulaC14H11ClF2N2O2
Molecular Weight312.70 g/mol
Exact Mass312.05
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline
SMILESCC(Nc1c([N+](=O)[O-])ccc(F)c1F)c1cccc(Cl)c1
InChIInChI=1S/C14H11ClF2N2O2/c1-8(9-3-2-4-10(15)7-9)18-14-12(19(20)21)6-5-11(16)13(14)17/h2-8,18H,1H3
InChIKeyXNQYBFQNPBEVMA-UHFFFAOYSA-N
XLogP4.70
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.70
LogP ≤ 54.70
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

2,3-difluoro-6-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 62533475
N-[1-(3-chlorophenyl)ethyl]-2,6-difluoro-3-methylaniline
CID 82819096
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802264
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline
CID 62531621
N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306216
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline
CID 115551399
2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
CID 81306227
N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 43218070
3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline
CID 104835777
N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440448

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline (CID 63539785) is N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline is CC(Nc1c([N+](=O)[O-])ccc(F)c1F)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline?
The InChIKey is XNQYBFQNPBEVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O2/c1-8(9-3-2-4-10(15)7-9)18-14-12(19(20)21)6-5-11(16)13(14)17/h2-8,18H,1H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline?
N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline has a molecular weight of 312.70 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline is sourced from PubChem (CID 63539785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).