4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid

C23H24FNO2 — CID 177218650

IUPAC4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid
SMILESCc1c(CF)cccc1C(Cc1ccc(C(=O)O)cc1)C1=CCCCC=N1
InChIInChI=1S/C23H24FNO2/c1-16-19(15-24)6-5-7-20(16)21(22-8-3-2-4-13-25-22)14-17-9-11-18(12-10-17)23(26)27/h5-13,21H,2-4,14-15H2,1H3,(H,26,27)
InChIKeyOCMYZCNRWDLTJW-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.63
Rot. Bonds6

About 4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid

4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid (PubChem CID 177218650) has the molecular formula C23H24FNO2 and a molecular weight of 365.45 g/mol. Its IUPAC name is 4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid
PubChem CID177218650
Molecular FormulaC23H24FNO2
Molecular Weight365.45 g/mol
Exact Mass365.18
IUPAC Name4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid
SMILESCc1c(CF)cccc1C(Cc1ccc(C(=O)O)cc1)C1=CCCCC=N1
InChIInChI=1S/C23H24FNO2/c1-16-19(15-24)6-5-7-20(16)21(22-8-3-2-4-13-25-22)14-17-9-11-18(12-10-17)23(26)27/h5-13,21H,2-4,14-15H2,1H3,(H,26,27)
InChIKeyOCMYZCNRWDLTJW-UHFFFAOYSA-N
XLogP5.63
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid (CID 177218650) is 4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid is Cc1c(CF)cccc1C(Cc1ccc(C(=O)O)cc1)C1=CCCCC=N1.
What is the InChIKey of 4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid?
The InChIKey is OCMYZCNRWDLTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2/c1-16-19(15-24)6-5-7-20(16)21(22-8-3-2-4-13-25-22)14-17-9-11-18(12-10-17)23(26)27/h5-13,21H,2-4,14-15H2,1H3,(H,26,27).
What are the key properties of 4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid?
4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid has a molecular weight of 365.45 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-[3-(fluoromethyl)-2-methylphenyl]ethyl]benzoic acid is sourced from PubChem (CID 177218650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).