N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline

C24H23F4N3 — CID 134588903

IUPACN-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline
SMILESFc1ccc(N2CCN(C(F)(F)F)CC2)cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23F4N3/c25-21-12-11-20(30-13-15-31(16-14-30)24(26,27)28)17-22(21)29-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23,29H,13-16H2
InChIKeyDQKXHIVNNGHOAU-UHFFFAOYSA-N
MW429.46 g/mol
LogP5.67
Rot. Bonds5

About N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline

N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline (PubChem CID 134588903) has the molecular formula C24H23F4N3 and a molecular weight of 429.46 g/mol. Its IUPAC name is N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound NameN-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline
PubChem CID134588903
Molecular FormulaC24H23F4N3
Molecular Weight429.46 g/mol
Exact Mass429.18
IUPAC NameN-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline
SMILESFc1ccc(N2CCN(C(F)(F)F)CC2)cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23F4N3/c25-21-12-11-20(30-13-15-31(16-14-30)24(26,27)28)17-22(21)29-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23,29H,13-16H2
InChIKeyDQKXHIVNNGHOAU-UHFFFAOYSA-N
XLogP5.67
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 55.67
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

1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol
CID 134589329
N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline
CID 134588857
N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline
CID 134589546
N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline
CID 134589793
N-[2-(benzhydrylamino)-4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide
CID 134588766
1-(3-chlorophenyl)-4-(trifluoromethyl)piperazine
CID 174396621
2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
CID 134588910
N-benzhydryl-2,4-difluoroaniline
CID 82096621
N-benzhydryl-3-[4-(1-fluoroethyl)piperazin-1-yl]aniline
CID 134588702
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081358
N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline
CID 134589280
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
CID 86689051

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline?
The IUPAC name of N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline (CID 134588903) is N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline.
What is the SMILES notation for N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline?
The canonical SMILES for N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline is Fc1ccc(N2CCN(C(F)(F)F)CC2)cc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline?
The InChIKey is DQKXHIVNNGHOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3/c25-21-12-11-20(30-13-15-31(16-14-30)24(26,27)28)17-22(21)29-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23,29H,13-16H2.
What are the key properties of N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline?
N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline has a molecular weight of 429.46 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 134588903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).