N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline

C25H28FN3 — CID 134588702

IUPACN-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline
SMILESCC(F)N1CCN(c2cccc(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C25H28FN3/c1-20(26)28-15-17-29(18-16-28)24-14-8-13-23(19-24)27-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19-20,25,27H,15-18H2,1H3
InChIKeyUTVLIYFEHBMLKL-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.33
Rot. Bonds6

About N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline

N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline (PubChem CID 134588702) has the molecular formula C25H28FN3 and a molecular weight of 389.52 g/mol. Its IUPAC name is N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound NameN-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline
PubChem CID134588702
Molecular FormulaC25H28FN3
Molecular Weight389.52 g/mol
Exact Mass389.23
IUPAC NameN-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline
SMILESCC(F)N1CCN(c2cccc(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C25H28FN3/c1-20(26)28-15-17-29(18-16-28)24-14-8-13-23(19-24)27-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19-20,25,27H,15-18H2,1H3
InChIKeyUTVLIYFEHBMLKL-UHFFFAOYSA-N
XLogP5.33
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(benzhydrylamino)phenyl]piperazin-1-yl]ethanol
CID 134588732
N-benzhydryl-3-[4-(furan-3-ylmethyl)piperazin-1-yl]aniline
CID 134588844
1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol
CID 134589329
1-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 46832362
3-N-benzhydrylbenzene-1,3-diamine
CID 43344281
2-[1-(3-pyrrolidin-1-ylanilino)ethyl]phenol
CID 60943568
N-(2-phenylpropyl)-3-pyrrolidin-1-ylaniline
CID 60943830
methane;2-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 160837430
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 112890706
2-phenyl-2-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42911831
N-[1-(2-methylpyrazol-3-yl)ethyl]-3-pyrrolidin-1-ylaniline
CID 106757576
N-pentan-3-yl-3-pyrrolidin-1-ylaniline
CID 54864371

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline?
The IUPAC name of N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline (CID 134588702) is N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline.
What is the SMILES notation for N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline?
The canonical SMILES for N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline is CC(F)N1CCN(c2cccc(NC(c3ccccc3)c3ccccc3)c2)CC1.
What is the InChIKey of N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline?
The InChIKey is UTVLIYFEHBMLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3/c1-20(26)28-15-17-29(18-16-28)24-14-8-13-23(19-24)27-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19-20,25,27H,15-18H2,1H3.
What are the key properties of N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline?
N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline has a molecular weight of 389.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 134588702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).