N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane

C22H27ClF3N3O — CID 157288850

IUPACN-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane
SMILESClNCc1ccccc1.FC(F)(F)Oc1ccc(N2CCC3(CCNCC3)C2)cc1
InChIInChI=1S/C15H19F3N2O.C7H8ClN/c16-15(17,18)21-13-3-1-12(2-4-13)20-10-7-14(11-20)5-8-19-9-6-14;8-9-6-7-4-2-1-3-5-7/h1-4,19H,5-11H2;1-5,9H,6H2
InChIKeyBAODHBDNNMUGHC-UHFFFAOYSA-N
MW441.93 g/mol
LogP5.10
Rot. Bonds4

About N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane

N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane (PubChem CID 157288850) has the molecular formula C22H27ClF3N3O and a molecular weight of 441.93 g/mol. Its IUPAC name is N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound NameN-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane
PubChem CID157288850
Molecular FormulaC22H27ClF3N3O
Molecular Weight441.93 g/mol
Exact Mass441.18
IUPAC NameN-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane
SMILESClNCc1ccccc1.FC(F)(F)Oc1ccc(N2CCC3(CCNCC3)C2)cc1
InChIInChI=1S/C15H19F3N2O.C7H8ClN/c16-15(17,18)21-13-3-1-12(2-4-13)20-10-7-14(11-20)5-8-19-9-6-14;8-9-6-7-4-2-1-3-5-7/h1-4,19H,5-11H2;1-5,9H,6H2
InChIKeyBAODHBDNNMUGHC-UHFFFAOYSA-N
XLogP5.10
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane?
The IUPAC name of N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane (CID 157288850) is N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane?
The canonical SMILES for N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane is ClNCc1ccccc1.FC(F)(F)Oc1ccc(N2CCC3(CCNCC3)C2)cc1.
What is the InChIKey of N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane?
The InChIKey is BAODHBDNNMUGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O.C7H8ClN/c16-15(17,18)21-13-3-1-12(2-4-13)20-10-7-14(11-20)5-8-19-9-6-14;8-9-6-7-4-2-1-3-5-7/h1-4,19H,5-11H2;1-5,9H,6H2.
What are the key properties of N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane?
N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane has a molecular weight of 441.93 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 157288850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).