4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine

C26H28F2N2 — CID 178070473

IUPAC4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine
SMILESFc1ccc(C(CCCNC[C@@H]2Cc3ccccc3CN2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28F2N2/c27-23-11-7-19(8-12-23)26(20-9-13-24(28)14-10-20)6-3-15-29-18-25-16-21-4-1-2-5-22(21)17-30-25/h1-2,4-5,7-14,25-26,29-30H,3,6,15-18H2/t25-/m0/s1
InChIKeyIKCXAHGJQPYZNI-VWLOTQADSA-N
MW406.52 g/mol
LogP5.18
Rot. Bonds8

About 4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine

4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine (PubChem CID 178070473) has the molecular formula C26H28F2N2 and a molecular weight of 406.52 g/mol. Its IUPAC name is 4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine
PubChem CID178070473
Molecular FormulaC26H28F2N2
Molecular Weight406.52 g/mol
Exact Mass406.22
IUPAC Name4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine
SMILESFc1ccc(C(CCCNC[C@@H]2Cc3ccccc3CN2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28F2N2/c27-23-11-7-19(8-12-23)26(20-9-13-24(28)14-10-20)6-3-15-29-18-25-16-21-4-1-2-5-22(21)17-30-25/h1-2,4-5,7-14,25-26,29-30H,3,6,15-18H2/t25-/m0/s1
InChIKeyIKCXAHGJQPYZNI-VWLOTQADSA-N
XLogP5.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine with MolForge

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Related Compounds

N-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]ethanamine
CID 105462031
(3S)-3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 67709513
N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 145489453
3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline
CID 71381550
[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;hydrochloride
CID 156592430
2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 158628161
N-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)ethanamine
CID 10822718
N-[(8-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]ethanamine
CID 105462026
(3R)-3-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 59639486
(3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 100971194
1-[(1R)-1-naphthalen-2-ylethyl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
CID 135213793
3,3-dimethyl-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)cyclopentan-1-amine
CID 114547544

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine?
The IUPAC name of 4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine (CID 178070473) is 4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine.
What is the SMILES notation for 4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine?
The canonical SMILES for 4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine is Fc1ccc(C(CCCNC[C@@H]2Cc3ccccc3CN2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine?
The InChIKey is IKCXAHGJQPYZNI-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28F2N2/c27-23-11-7-19(8-12-23)26(20-9-13-24(28)14-10-20)6-3-15-29-18-25-16-21-4-1-2-5-22(21)17-30-25/h1-2,4-5,7-14,25-26,29-30H,3,6,15-18H2/t25-/m0/s1.
What are the key properties of 4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine?
4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine has a molecular weight of 406.52 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine is sourced from PubChem (CID 178070473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).