1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine

C23H34ClFN2 — CID 44592472

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine
SMILESCC1(C)C2CC[C@@]1(C)C(CNC1CCN(Cc3ccc(Cl)cc3F)CC1)C2
InChIInChI=1S/C23H34ClFN2/c1-22(2)17-6-9-23(22,3)18(12-17)14-26-20-7-10-27(11-8-20)15-16-4-5-19(24)13-21(16)25/h4-5,13,17-18,20,26H,6-12,14-15H2,1-3H3/t17?,18?,23-/m0/s1
InChIKeyZQCZECKVRKCYBE-KXXGJQBSSA-N
MW392.99 g/mol
LogP5.50
Rot. Bonds5

About 1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine

1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine (PubChem CID 44592472) has the molecular formula C23H34ClFN2 and a molecular weight of 392.99 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine
PubChem CID44592472
Molecular FormulaC23H34ClFN2
Molecular Weight392.99 g/mol
Exact Mass392.24
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine
SMILESCC1(C)C2CC[C@@]1(C)C(CNC1CCN(Cc3ccc(Cl)cc3F)CC1)C2
InChIInChI=1S/C23H34ClFN2/c1-22(2)17-6-9-23(22,3)18(12-17)14-26-20-7-10-27(11-8-20)15-16-4-5-19(24)13-21(16)25/h4-5,13,17-18,20,26H,6-12,14-15H2,1-3H3/t17?,18?,23-/m0/s1
InChIKeyZQCZECKVRKCYBE-KXXGJQBSSA-N
XLogP5.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.99
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine (CID 44592472) is 1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine is CC1(C)C2CC[C@@]1(C)C(CNC1CCN(Cc3ccc(Cl)cc3F)CC1)C2.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine?
The InChIKey is ZQCZECKVRKCYBE-KXXGJQBSSA-N. The full InChI is InChI=1S/C23H34ClFN2/c1-22(2)17-6-9-23(22,3)18(12-17)14-26-20-7-10-27(11-8-20)15-16-4-5-19(24)13-21(16)25/h4-5,13,17-18,20,26H,6-12,14-15H2,1-3H3/t17?,18?,23-/m0/s1.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine?
1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine has a molecular weight of 392.99 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine is sourced from PubChem (CID 44592472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).