N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline

C16H17ClFNO2 — CID 115695866

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline
SMILESCOCCOc1ccc(NCc2cccc(Cl)c2F)cc1
InChIInChI=1S/C16H17ClFNO2/c1-20-9-10-21-14-7-5-13(6-8-14)19-11-12-3-2-4-15(17)16(12)18/h2-8,19H,9-11H2,1H3
InChIKeyKNHWNKZYMLPOQB-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.12
Rot. Bonds7

About N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline

N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline (PubChem CID 115695866) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline
PubChem CID115695866
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline
SMILESCOCCOc1ccc(NCc2cccc(Cl)c2F)cc1
InChIInChI=1S/C16H17ClFNO2/c1-20-9-10-21-14-7-5-13(6-8-14)19-11-12-3-2-4-15(17)16(12)18/h2-8,19H,9-11H2,1H3
InChIKeyKNHWNKZYMLPOQB-UHFFFAOYSA-N
XLogP4.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 43734126
2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol
CID 61391221
N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 115652567
4-butoxy-N-[(2-chlorophenyl)methyl]aniline
CID 54798799
4-(2-methoxyethoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54799789
N-[(2-chloro-3-fluorophenyl)methyl]-4-ethoxyaniline
CID 112651757
N-[(3-chloro-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 115743043
4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
CID 114487318
N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 115762008
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 114487683
N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 54799770
N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60944121

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline (CID 115695866) is N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline is COCCOc1ccc(NCc2cccc(Cl)c2F)cc1.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline?
The InChIKey is KNHWNKZYMLPOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-20-9-10-21-14-7-5-13(6-8-14)19-11-12-3-2-4-15(17)16(12)18/h2-8,19H,9-11H2,1H3.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline?
N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline has a molecular weight of 309.77 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline is sourced from PubChem (CID 115695866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).