4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C27H27ClF3NO4 — CID 68519432

IUPAC4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCN(Cc1ccc(Cl)cc1)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26ClNO2.C2HF3O2/c1-2-3-16-27(18-20-6-14-24(26)15-7-20)17-19-4-8-21(9-5-19)22-10-12-23(13-11-22)25(28)29;3-2(4,5)1(6)7/h4-15H,2-3,16-18H2,1H3,(H,28,29);(H,6,7)
InChIKeySHWVCXXXTFBFCJ-UHFFFAOYSA-N
MW521.96 g/mol
LogP7.14
Rot. Bonds9

About 4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68519432) has the molecular formula C27H27ClF3NO4 and a molecular weight of 521.96 g/mol. Its IUPAC name is 4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID68519432
Molecular FormulaC27H27ClF3NO4
Molecular Weight521.96 g/mol
Exact Mass521.16
IUPAC Name4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCN(Cc1ccc(Cl)cc1)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26ClNO2.C2HF3O2/c1-2-3-16-27(18-20-6-14-24(26)15-7-20)17-19-4-8-21(9-5-19)22-10-12-23(13-11-22)25(28)29;3-2(4,5)1(6)7/h4-15H,2-3,16-18H2,1H3,(H,28,29);(H,6,7)
InChIKeySHWVCXXXTFBFCJ-UHFFFAOYSA-N
XLogP7.14
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.96
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 68519432) is 4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCCN(Cc1ccc(Cl)cc1)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SHWVCXXXTFBFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO2.C2HF3O2/c1-2-3-16-27(18-20-6-14-24(26)15-7-20)17-19-4-8-21(9-5-19)22-10-12-23(13-11-22)25(28)29;3-2(4,5)1(6)7/h4-15H,2-3,16-18H2,1H3,(H,28,29);(H,6,7).
What are the key properties of 4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 521.96 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[butyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68519432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).