1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine

C15H21ClF3NO2S — CID 123224161

IUPAC1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(C)(C)S(=O)(=O)CC(CC(F)(F)F)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClF3NO2S/c1-14(2,3)23(21,22)10-13(8-15(17,18)19)20-9-11-4-6-12(16)7-5-11/h4-7,13,20H,8-10H2,1-3H3
InChIKeyBFDDEQFODLSWQN-UHFFFAOYSA-N
MW371.85 g/mol
LogP3.96
Rot. Bonds6

About 1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine

1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 123224161) has the molecular formula C15H21ClF3NO2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
PubChem CID123224161
Molecular FormulaC15H21ClF3NO2S
Molecular Weight371.85 g/mol
Exact Mass371.09
IUPAC Name1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(C)(C)S(=O)(=O)CC(CC(F)(F)F)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClF3NO2S/c1-14(2,3)23(21,22)10-13(8-15(17,18)19)20-9-11-4-6-12(16)7-5-11/h4-7,13,20H,8-10H2,1-3H3
InChIKeyBFDDEQFODLSWQN-UHFFFAOYSA-N
XLogP3.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of 1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine (CID 123224161) is 1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for 1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for 1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine is CC(C)(C)S(=O)(=O)CC(CC(F)(F)F)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is BFDDEQFODLSWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF3NO2S/c1-14(2,3)23(21,22)10-13(8-15(17,18)19)20-9-11-4-6-12(16)7-5-11/h4-7,13,20H,8-10H2,1-3H3.
What are the key properties of 1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine?
1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 371.85 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 123224161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).