N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline

C16H17ClFNO2 — CID 60944121

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCc2c(F)cccc2Cl)c1
InChIInChI=1S/C16H17ClFNO2/c1-20-8-9-21-13-5-2-4-12(10-13)19-11-14-15(17)6-3-7-16(14)18/h2-7,10,19H,8-9,11H2,1H3
InChIKeyVLMGKNHFOHHLSZ-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.12
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline

N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline (PubChem CID 60944121) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
PubChem CID60944121
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCc2c(F)cccc2Cl)c1
InChIInChI=1S/C16H17ClFNO2/c1-20-8-9-21-13-5-2-4-12(10-13)19-11-14-15(17)6-3-7-16(14)18/h2-7,10,19H,8-9,11H2,1H3
InChIKeyVLMGKNHFOHHLSZ-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

N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 115762008
2-fluoro-6-[[3-(2-methoxyethoxy)anilino]methyl]phenol
CID 115951590
3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39446920
N-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 63646703
N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 54864777
3-[(2-chloro-6-fluorophenyl)methylamino]phenol
CID 28722844
3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60936529
N-(furan-3-ylmethyl)-3-(2-methoxyethoxy)aniline
CID 63204186
N-[(2-chloro-6-fluorophenyl)methyl]naphthalen-2-amine
CID 43229432
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934662
N-[(2,6-difluorophenyl)methyl]-6-(2-methoxyethoxy)pyridin-3-amine
CID 43688333
N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934782

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline (CID 60944121) is N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline is COCCOc1cccc(NCc2c(F)cccc2Cl)c1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline?
The InChIKey is VLMGKNHFOHHLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-20-8-9-21-13-5-2-4-12(10-13)19-11-14-15(17)6-3-7-16(14)18/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline?
N-[(2-chloro-6-fluorophenyl)methyl]-3-(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-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline is sourced from PubChem (CID 60944121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).