1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine

C22H27F3N2 — CID 167199968

IUPAC1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine
SMILESCc1ccc(N2CCCC(NCc3ccc(CC(F)(F)F)cc3)C2)cc1C
InChIInChI=1S/C22H27F3N2/c1-16-5-10-21(12-17(16)2)27-11-3-4-20(15-27)26-14-19-8-6-18(7-9-19)13-22(23,24)25/h5-10,12,20,26H,3-4,11,13-15H2,1-2H3
InChIKeyDOQPAVCVTVYUMT-UHFFFAOYSA-N
MW376.47 g/mol
LogP5.17
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine

1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine (PubChem CID 167199968) has the molecular formula C22H27F3N2 and a molecular weight of 376.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine
PubChem CID167199968
Molecular FormulaC22H27F3N2
Molecular Weight376.47 g/mol
Exact Mass376.21
IUPAC Name1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine
SMILESCc1ccc(N2CCCC(NCc3ccc(CC(F)(F)F)cc3)C2)cc1C
InChIInChI=1S/C22H27F3N2/c1-16-5-10-21(12-17(16)2)27-11-3-4-20(15-27)26-14-19-8-6-18(7-9-19)13-22(23,24)25/h5-10,12,20,26H,3-4,11,13-15H2,1-2H3
InChIKeyDOQPAVCVTVYUMT-UHFFFAOYSA-N
XLogP5.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-N-(2,2-dimethylpropyl)piperidin-3-amine
CID 83995173
N-benzyl-1-(4-methylphenyl)piperidin-3-amine
CID 83993791
N-[(3,4-dimethylphenyl)methyl]-1-methylpiperidin-3-amine
CID 61211231
1-(1,3-benzodioxol-5-yl)-N-benzylpiperidin-3-amine
CID 83993803
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylpiperidin-3-amine
CID 64855894
N-(cyclopropylmethyl)-1-(4-methylphenyl)piperidin-3-amine
CID 83996558
1-methyl-N-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-amine
CID 61462297
1-(4-bromo-3-fluorophenyl)-N-propylpiperidin-3-amine
CID 65437234
(3S)-N-benzyl-1-(trifluoromethyl)piperidin-3-amine
CID 97168581
N-(2,2-difluoroethyl)-1-(4-methylphenyl)piperidin-3-amine
CID 83993100
(3S)-1-(6-fluoro-3-pyridinyl)-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 68959450
1-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 61212894

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine (CID 167199968) is 1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine is Cc1ccc(N2CCCC(NCc3ccc(CC(F)(F)F)cc3)C2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine?
The InChIKey is DOQPAVCVTVYUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2/c1-16-5-10-21(12-17(16)2)27-11-3-4-20(15-27)26-14-19-8-6-18(7-9-19)13-22(23,24)25/h5-10,12,20,26H,3-4,11,13-15H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine?
1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine has a molecular weight of 376.47 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidin-3-amine is sourced from PubChem (CID 167199968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).