3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline

C17H17F3N2 — CID 66629984

IUPAC3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline
SMILESNc1cc(F)c(N2CCC(c3ccc(F)cc3)CC2)c(F)c1
InChIInChI=1S/C17H17F3N2/c18-13-3-1-11(2-4-13)12-5-7-22(8-6-12)17-15(19)9-14(21)10-16(17)20/h1-4,9-10,12H,5-8,21H2
InChIKeyIQFWNVBJEZXPAF-UHFFFAOYSA-N
MW306.33 g/mol
LogP4.07
Rot. Bonds2

About 3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline

3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline (PubChem CID 66629984) has the molecular formula C17H17F3N2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline
PubChem CID66629984
Molecular FormulaC17H17F3N2
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Name3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline
SMILESNc1cc(F)c(N2CCC(c3ccc(F)cc3)CC2)c(F)c1
InChIInChI=1S/C17H17F3N2/c18-13-3-1-11(2-4-13)12-5-7-22(8-6-12)17-15(19)9-14(21)10-16(17)20/h1-4,9-10,12H,5-8,21H2
InChIKeyIQFWNVBJEZXPAF-UHFFFAOYSA-N
XLogP4.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Bamipine
CID 72075
LY-165163
CID 121930
N-Phenyl-1-(phenylmethyl)-4-piperidinamine
CID 70865
Despropionyl meta-fluorofentanyl
CID 23741730
Piperazine, 1-phenethyl-4-phenyl-
CID 120540
N-phenyl-1-(2-phenylethyl)-4-piperidinamine
CID 88890
1-Benzyl-4-phenylpiperazine
CID 511484
1-Phenyl-4-(3-phenylpropyl)piperazine
CID 743379
1-Biphenyl-3-yl-piperazine
CID 2756712
Stk366646
CID 828001
1-Phenyl-4-(4-phenyl-butyl)-piperazine
CID 15723883
US9205085, Msx-183
CID 23656597

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline?
The IUPAC name of 3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline (CID 66629984) is 3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline?
The canonical SMILES for 3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline is Nc1cc(F)c(N2CCC(c3ccc(F)cc3)CC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline?
The InChIKey is IQFWNVBJEZXPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2/c18-13-3-1-11(2-4-13)12-5-7-22(8-6-12)17-15(19)9-14(21)10-16(17)20/h1-4,9-10,12H,5-8,21H2.
What are the key properties of 3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline?
3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline has a molecular weight of 306.33 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]aniline is sourced from PubChem (CID 66629984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).