2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine

C22H22F4N2 — CID 152585201

IUPAC2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine
SMILESNN1CCC(c2cccc(C(F)(F)F)c2)CC1CCC#Cc1ccc(F)cc1
InChIInChI=1S/C22H22F4N2/c23-20-10-8-16(9-11-20)4-1-2-7-21-15-18(12-13-28(21)27)17-5-3-6-19(14-17)22(24,25)26/h3,5-6,8-11,14,18,21H,2,7,12-13,15,27H2
InChIKeyYUHRNDVNIASCKD-UHFFFAOYSA-N
MW390.42 g/mol
LogP5.10
Rot. Bonds3

About 2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine

2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine (PubChem CID 152585201) has the molecular formula C22H22F4N2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine
PubChem CID152585201
Molecular FormulaC22H22F4N2
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Name2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine
SMILESNN1CCC(c2cccc(C(F)(F)F)c2)CC1CCC#Cc1ccc(F)cc1
InChIInChI=1S/C22H22F4N2/c23-20-10-8-16(9-11-20)4-1-2-7-21-15-18(12-13-28(21)27)17-5-3-6-19(14-17)22(24,25)26/h3,5-6,8-11,14,18,21H,2,7,12-13,15,27H2
InChIKeyYUHRNDVNIASCKD-UHFFFAOYSA-N
XLogP5.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 18722940
3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 64502717
1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane
CID 64506404
1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
1-cyclopropyl-3-(trifluoromethyl)benzene;formonitrile
CID 159608211
2-N,2-N,1-trimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
CID 172692197
cis-(1R,3S)-N-ethyl-N-methyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 153367450
N,N-diethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 153367568
4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 141194031
5-fluoro-2-[4-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]phenyl]pyrimidine
CID 141285088

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine?
The IUPAC name of 2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine (CID 152585201) is 2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine.
What is the SMILES notation for 2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine?
The canonical SMILES for 2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine is NN1CCC(c2cccc(C(F)(F)F)c2)CC1CCC#Cc1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine?
The InChIKey is YUHRNDVNIASCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2/c23-20-10-8-16(9-11-20)4-1-2-7-21-15-18(12-13-28(21)27)17-5-3-6-19(14-17)22(24,25)26/h3,5-6,8-11,14,18,21H,2,7,12-13,15,27H2.
What are the key properties of 2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine?
2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine has a molecular weight of 390.42 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)but-3-ynyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-amine is sourced from PubChem (CID 152585201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).