N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline

C18H13ClFN3O2 — CID 133364043

IUPACN-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NC(c1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C18H13ClFN3O2/c19-13-5-3-4-12(10-13)18(16-6-1-2-9-21-16)22-15-8-7-14(20)11-17(15)23(24)25/h1-11,18,22H
InChIKeyYVRLEVHIYXEUBP-UHFFFAOYSA-N
MW357.77 g/mol
LogP4.98
Rot. Bonds5

About N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline

N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline (PubChem CID 133364043) has the molecular formula C18H13ClFN3O2 and a molecular weight of 357.77 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline
PubChem CID133364043
Molecular FormulaC18H13ClFN3O2
Molecular Weight357.77 g/mol
Exact Mass357.07
IUPAC NameN-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NC(c1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C18H13ClFN3O2/c19-13-5-3-4-12(10-13)18(16-6-1-2-9-21-16)22-15-8-7-14(20)11-17(15)23(24)25/h1-11,18,22H
InChIKeyYVRLEVHIYXEUBP-UHFFFAOYSA-N
XLogP4.98
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 54.98
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-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-methyl-5-nitropyridin-2-amine
CID 133364013
[4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133415947
[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
CID 18229956
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine
CID 133364023
(2R)-2-(4-fluoro-2-nitroanilino)-3-pyridin-2-ylpropan-1-ol
CID 99794888
4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline
CID 133331978
4-fluoro-2-methyl-N-[phenyl(pyridin-2-yl)methyl]aniline
CID 43825795
N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 47121117
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66076600
4-chloro-5-[[(3-chlorophenyl)-pyridin-2-ylmethyl]amino]-2-methylpyridazin-3-one
CID 133364168
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline?
The IUPAC name of N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline (CID 133364043) is N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline?
The canonical SMILES for N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(F)ccc1NC(c1cccc(Cl)c1)c1ccccn1.
What is the InChIKey of N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline?
The InChIKey is YVRLEVHIYXEUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2/c19-13-5-3-4-12(10-13)18(16-6-1-2-9-21-16)22-15-8-7-14(20)11-17(15)23(24)25/h1-11,18,22H.
What are the key properties of N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline?
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline has a molecular weight of 357.77 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline is sourced from PubChem (CID 133364043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).