1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine

C16H24ClFN2 — CID 114452693

IUPAC1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine
SMILESCC(C)(C)N1CCC(NCc2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C16H24ClFN2/c1-16(2,3)20-6-4-15(5-7-20)19-11-12-8-13(17)10-14(18)9-12/h8-10,15,19H,4-7,11H2,1-3H3
InChIKeySHANNOSZGKIZJX-UHFFFAOYSA-N
MW298.83 g/mol
LogP3.83
Rot. Bonds3

About 1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine

1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine (PubChem CID 114452693) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is 1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine
PubChem CID114452693
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC Name1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine
SMILESCC(C)(C)N1CCC(NCc2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C16H24ClFN2/c1-16(2,3)20-6-4-15(5-7-20)19-11-12-8-13(17)10-14(18)9-12/h8-10,15,19H,4-7,11H2,1-3H3
InChIKeySHANNOSZGKIZJX-UHFFFAOYSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine (CID 114452693) is 1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine is CC(C)(C)N1CCC(NCc2cc(F)cc(Cl)c2)CC1.
What is the InChIKey of 1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine?
The InChIKey is SHANNOSZGKIZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/c1-16(2,3)20-6-4-15(5-7-20)19-11-12-8-13(17)10-14(18)9-12/h8-10,15,19H,4-7,11H2,1-3H3.
What are the key properties of 1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine?
1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine has a molecular weight of 298.83 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 114452693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).