N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide

C12H21BrF3NO2S — CID 122392030

IUPACN-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide
SMILESCCCCCC/C(=C/Br)N(CCC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H21BrF3NO2S/c1-3-5-6-7-8-11(10-13)17(9-4-2)20(18,19)12(14,15)16/h10H,3-9H2,1-2H3/b11-10-
InChIKeyFOMAUBJMRMVVRW-KHPPLWFESA-N
MW380.27 g/mol
LogP4.75
Rot. Bonds9

About N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide

N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide (PubChem CID 122392030) has the molecular formula C12H21BrF3NO2S and a molecular weight of 380.27 g/mol. Its IUPAC name is N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide
PubChem CID122392030
Molecular FormulaC12H21BrF3NO2S
Molecular Weight380.27 g/mol
Exact Mass379.04
IUPAC NameN-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide
SMILESCCCCCC/C(=C/Br)N(CCC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H21BrF3NO2S/c1-3-5-6-7-8-11(10-13)17(9-4-2)20(18,19)12(14,15)16/h10H,3-9H2,1-2H3/b11-10-
InChIKeyFOMAUBJMRMVVRW-KHPPLWFESA-N
XLogP4.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87858970
N-[(Z)-1-bromooct-1-en-2-yl]-N-phenylmethanesulfonamide
CID 154717635
tricosane;trifluoromethanesulfonic acid
CID 161255361
N-butyl-2,2,2-trifluoro-N-propylethanesulfonamide
CID 89281546
nonane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175845377
N-[2-[di(hexadecanoyl)amino]ethyl]-N-octadecanoyloctadecanamide
CID 88723391
N',N'-diethylhexadecanehydrazide
CID 141450549
1,1,1-trifluorotetradecan-4-one
CID 79954066
(E)-4-(trifluoromethyl)tetradec-3-ene
CID 11536279
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
pentadecan-8-one
CID 13162

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide?
The IUPAC name of N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide (CID 122392030) is N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide.
What is the SMILES notation for N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide?
The canonical SMILES for N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide is CCCCCC/C(=C/Br)N(CCC)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide?
The InChIKey is FOMAUBJMRMVVRW-KHPPLWFESA-N. The full InChI is InChI=1S/C12H21BrF3NO2S/c1-3-5-6-7-8-11(10-13)17(9-4-2)20(18,19)12(14,15)16/h10H,3-9H2,1-2H3/b11-10-.
What are the key properties of N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide?
N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide has a molecular weight of 380.27 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-bromooct-1-en-2-yl]-1,1,1-trifluoro-N-propylmethanesulfonamide is sourced from PubChem (CID 122392030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).