4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine

C16H11ClFN3O2 — CID 133299263

IUPAC4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine
SMILESO=[N+]([O-])c1cccc(CNc2ccc3c(Cl)ccnc3c2F)c1
InChIInChI=1S/C16H11ClFN3O2/c17-13-6-7-19-16-12(13)4-5-14(15(16)18)20-9-10-2-1-3-11(8-10)21(22)23/h1-8,20H,9H2
InChIKeyGJCAYGUGKWKEAA-UHFFFAOYSA-N
MW331.73 g/mol
LogP4.55
Rot. Bonds4

About 4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine

4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine (PubChem CID 133299263) has the molecular formula C16H11ClFN3O2 and a molecular weight of 331.73 g/mol. Its IUPAC name is 4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine.

Molecular Properties

Compound Name4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine
PubChem CID133299263
Molecular FormulaC16H11ClFN3O2
Molecular Weight331.73 g/mol
Exact Mass331.05
IUPAC Name4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine
SMILESO=[N+]([O-])c1cccc(CNc2ccc3c(Cl)ccnc3c2F)c1
InChIInChI=1S/C16H11ClFN3O2/c17-13-6-7-19-16-12(13)4-5-14(15(16)18)20-9-10-2-1-3-11(8-10)21(22)23/h1-8,20H,9H2
InChIKeyGJCAYGUGKWKEAA-UHFFFAOYSA-N
XLogP4.55
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 54.55
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

2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
CID 103580153
5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674697
N-benzyl-7-nitroquinolin-4-amine
CID 10084998
2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline
CID 71997901
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036
N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline
CID 174518806

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine?
The IUPAC name of 4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine (CID 133299263) is 4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine.
What is the SMILES notation for 4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine?
The canonical SMILES for 4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine is O=[N+]([O-])c1cccc(CNc2ccc3c(Cl)ccnc3c2F)c1.
What is the InChIKey of 4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine?
The InChIKey is GJCAYGUGKWKEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O2/c17-13-6-7-19-16-12(13)4-5-14(15(16)18)20-9-10-2-1-3-11(8-10)21(22)23/h1-8,20H,9H2.
What are the key properties of 4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine?
4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine has a molecular weight of 331.73 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine is sourced from PubChem (CID 133299263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).