3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline

C14H12ClFN2O3 — CID 28969175

IUPAC3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
SMILESCOc1ccc(CNc2cccc(Cl)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-21-13-6-5-9(7-12(13)18(19)20)8-17-11-4-2-3-10(15)14(11)16/h2-7,17H,8H2,1H3
InChIKeyFJCWMBOYTPCKIS-UHFFFAOYSA-N
MW310.71 g/mol
LogP4.01
Rot. Bonds5

About 3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline

3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline (PubChem CID 28969175) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
PubChem CID28969175
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
SMILESCOc1ccc(CNc2cccc(Cl)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-21-13-6-5-9(7-12(13)18(19)20)8-17-11-4-2-3-10(15)14(11)16/h2-7,17H,8H2,1H3
InChIKeyFJCWMBOYTPCKIS-UHFFFAOYSA-N
XLogP4.01
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 54.01
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-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
CID 43231721
3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853
N-[(3-chloro-2-fluorophenyl)methyl]-4-methoxy-3-nitroaniline
CID 114487681
N-(3-chloro-2-fluorophenyl)-4-methoxy-3-nitrobenzamide
CID 51145763
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
N-[(3-chloro-2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 114487380
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 97236732
N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
CID 43785461
5-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]pyridin-2-amine
CID 75498230
N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline
CID 104815786
2-bromo-3-chloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 103478945

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline?
The IUPAC name of 3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline (CID 28969175) is 3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline is COc1ccc(CNc2cccc(Cl)c2F)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline?
The InChIKey is FJCWMBOYTPCKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-21-13-6-5-9(7-12(13)18(19)20)8-17-11-4-2-3-10(15)14(11)16/h2-7,17H,8H2,1H3.
What are the key properties of 3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline?
3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline has a molecular weight of 310.71 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 28969175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).