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

C16H17ClFNO2 — CID 39446920

IUPAC3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline
SMILESCOCCOc1cccc(CNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H17ClFNO2/c1-20-7-8-21-14-4-2-3-12(9-14)11-19-13-5-6-16(18)15(17)10-13/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyHKYAPPXAEMNZCE-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.12
Rot. Bonds7

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

3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline (PubChem CID 39446920) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline
PubChem CID39446920
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline
SMILESCOCCOc1cccc(CNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H17ClFNO2/c1-20-7-8-21-14-4-2-3-12(9-14)11-19-13-5-6-16(18)15(17)10-13/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyHKYAPPXAEMNZCE-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile
CID 133297366
2-chloro-N-[[3-(2-methoxyethoxy)phenyl]methyl]pyridin-4-amine
CID 133374314
2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539538
N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 115762008
3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54797591
N-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 63646703
4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 43734134
N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60944121
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 81144109
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine
CID 62539082
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 54847698
4-chloro-N-[(3-methoxyphenyl)methyl]aniline
CID 4681221

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline (CID 39446920) is 3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline is COCCOc1cccc(CNc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline?
The InChIKey is HKYAPPXAEMNZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-20-7-8-21-14-4-2-3-12(9-14)11-19-13-5-6-16(18)15(17)10-13/h2-6,9-10,19H,7-8,11H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline?
3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]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 3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 39446920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).