N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide

C14H16F3NO2S — CID 10870888

IUPACN-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide
SMILESCCC#CC(C)N(Cc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO2S/c1-3-4-8-12(2)18(21(19,20)14(15,16)17)11-13-9-6-5-7-10-13/h5-7,9-10,12H,3,11H2,1-2H3
InChIKeyBDFJGAJCPDAQPO-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.14
Rot. Bonds4

About N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide

N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide (PubChem CID 10870888) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide.

Molecular Properties

Compound NameN-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide
PubChem CID10870888
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC NameN-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide
SMILESCCC#CC(C)N(Cc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO2S/c1-3-4-8-12(2)18(21(19,20)14(15,16)17)11-13-9-6-5-7-10-13/h5-7,9-10,12H,3,11H2,1-2H3
InChIKeyBDFJGAJCPDAQPO-UHFFFAOYSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 86077306
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[(2S)-2-aminopropyl]-benzylcarbamic acid;2,2,2-trifluoroacetic acid
CID 138610897
N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126640075
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CID 54427947
N-benzyl-N-propan-2-yl-1-(trifluoromethyl)cyclopropane-1-carboxamide
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CID 2813900
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CID 70794652
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CID 113198160

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide?
The IUPAC name of N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide (CID 10870888) is N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide.
What is the SMILES notation for N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide?
The canonical SMILES for N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide is CCC#CC(C)N(Cc1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide?
The InChIKey is BDFJGAJCPDAQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-3-4-8-12(2)18(21(19,20)14(15,16)17)11-13-9-6-5-7-10-13/h5-7,9-10,12H,3,11H2,1-2H3.
What are the key properties of N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide?
N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide has a molecular weight of 319.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide is sourced from PubChem (CID 10870888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).