N-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline

C20H17ClFN3O3 — CID 118192515

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline
SMILESCc1ccc(OCc2ncccc2F)cc1NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17ClFN3O3/c1-13-4-7-16(28-12-19-17(22)3-2-8-23-19)10-18(13)24-11-14-5-6-15(21)9-20(14)25(26)27/h2-10,24H,11-12H2,1H3
InChIKeyXIEFMGPOZWQNMY-UHFFFAOYSA-N
MW401.83 g/mol
LogP5.28
Rot. Bonds7

About N-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline

N-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline (PubChem CID 118192515) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline
PubChem CID118192515
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline
SMILESCc1ccc(OCc2ncccc2F)cc1NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17ClFN3O3/c1-13-4-7-16(28-12-19-17(22)3-2-8-23-19)10-18(13)24-11-14-5-6-15(21)9-20(14)25(26)27/h2-10,24H,11-12H2,1H3
InChIKeyXIEFMGPOZWQNMY-UHFFFAOYSA-N
XLogP5.28
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.83
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(4-chloro-2-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107171523
3-chloro-N-[(4-chloro-2-nitrophenyl)methyl]-2-methylaniline
CID 62102066
N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline
CID 62100584
5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline
CID 118192487
N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 62102245
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 115555653

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline (CID 118192515) is N-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline is Cc1ccc(OCc2ncccc2F)cc1NCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline?
The InChIKey is XIEFMGPOZWQNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-13-4-7-16(28-12-19-17(22)3-2-8-23-19)10-18(13)24-11-14-5-6-15(21)9-20(14)25(26)27/h2-10,24H,11-12H2,1H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline?
N-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline has a molecular weight of 401.83 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylaniline is sourced from PubChem (CID 118192515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).