3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline

C16H17F2NO — CID 82096628

IUPAC3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline
SMILESCc1ccc(OCCCNc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H17F2NO/c1-12-3-6-14(7-4-12)20-10-2-9-19-13-5-8-15(17)16(18)11-13/h3-8,11,19H,2,9-10H2,1H3
InChIKeyRJFGGRSQDHSNII-UHFFFAOYSA-N
MW277.31 g/mol
LogP4.15
Rot. Bonds6

About 3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline

3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline (PubChem CID 82096628) has the molecular formula C16H17F2NO and a molecular weight of 277.31 g/mol. Its IUPAC name is 3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline
PubChem CID82096628
Molecular FormulaC16H17F2NO
Molecular Weight277.31 g/mol
Exact Mass277.13
IUPAC Name3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline
SMILESCc1ccc(OCCCNc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H17F2NO/c1-12-3-6-14(7-4-12)20-10-2-9-19-13-5-8-15(17)16(18)11-13/h3-8,11,19H,2,9-10H2,1H3
InChIKeyRJFGGRSQDHSNII-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-N-[2-(4-methylphenoxy)ethyl]aniline
CID 82096625
4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 4072797
N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline
CID 83235093
N-[3-(4-ethylphenoxy)propyl]-4-methylaniline
CID 82096367
3-chloro-N-[4-(4-methylphenoxy)butyl]aniline
CID 82096501
N-[3-(4-methylphenoxy)propyl]-4-propan-2-ylaniline
CID 82096139
N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline
CID 82095955
N-[2-(4-methylphenoxy)ethyl]-4-propoxyaniline
CID 54799087
4-methyl-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517332
N-[4-(4-methylphenoxy)butyl]aniline
CID 82096490
2,4-dimethyl-N-[3-(4-methylphenoxy)propyl]aniline
CID 82096306
3,4-difluoro-N-(2-methoxyethyl)aniline
CID 28579883

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline?
The IUPAC name of 3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline (CID 82096628) is 3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline is Cc1ccc(OCCCNc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline?
The InChIKey is RJFGGRSQDHSNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO/c1-12-3-6-14(7-4-12)20-10-2-9-19-13-5-8-15(17)16(18)11-13/h3-8,11,19H,2,9-10H2,1H3.
What are the key properties of 3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline?
3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline has a molecular weight of 277.31 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline is sourced from PubChem (CID 82096628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).