4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline

C22H21F2N — CID 129140693

IUPAC4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline
SMILESCCCNc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2F)cc1
InChIInChI=1S/C22H21F2N/c1-3-14-25-18-10-8-17(9-11-18)20-13-12-19(21(23)22(20)24)16-6-4-15(2)5-7-16/h4-13,25H,3,14H2,1-2H3
InChIKeyCDCULJLPNJLLQM-UHFFFAOYSA-N
MW337.41 g/mol
LogP6.43
Rot. Bonds5

About 4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline

4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline (PubChem CID 129140693) has the molecular formula C22H21F2N and a molecular weight of 337.41 g/mol. Its IUPAC name is 4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline.

Molecular Properties

Compound Name4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline
PubChem CID129140693
Molecular FormulaC22H21F2N
Molecular Weight337.41 g/mol
Exact Mass337.16
IUPAC Name4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline
SMILESCCCNc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2F)cc1
InChIInChI=1S/C22H21F2N/c1-3-14-25-18-10-8-17(9-11-18)20-13-12-19(21(23)22(20)24)16-6-4-15(2)5-7-16/h4-13,25H,3,14H2,1-2H3
InChIKeyCDCULJLPNJLLQM-UHFFFAOYSA-N
XLogP6.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.41
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline?
The IUPAC name of 4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline (CID 129140693) is 4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline.
What is the SMILES notation for 4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline?
The canonical SMILES for 4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline is CCCNc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2F)cc1.
What is the InChIKey of 4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline?
The InChIKey is CDCULJLPNJLLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N/c1-3-14-25-18-10-8-17(9-11-18)20-13-12-19(21(23)22(20)24)16-6-4-15(2)5-7-16/h4-13,25H,3,14H2,1-2H3.
What are the key properties of 4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline?
4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline has a molecular weight of 337.41 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-difluoro-4-(4-methylphenyl)phenyl]-N-propylaniline is sourced from PubChem (CID 129140693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).