N-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide

C40H39Br2F4N2O2- — CID 159531718

IUPACN-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide
SMILESC#CCCCC.CCCCC#Cc1ccccc1NC(=O)c1ccccc1C(F)F.O=C(Nc1ccccc1Br)c1ccccc1C(F)F.[Br-]
InChIInChI=1S/C20H19F2NO.C14H10BrF2NO.C6H10.BrH/c1-2-3-4-5-10-15-11-6-9-14-18(15)23-20(24)17-13-8-7-12-16(17)19(21)22;15-11-7-3-4-8-12(11)18-14(19)10-6-2-1-5-9(10)13(16)17;1-3-5-6-4-2;/h6-9,11-14,19H,2-4H2,1H3,(H,23,24);1-8,13H,(H,18,19);1H,4-6H2,2H3;1H/p-1
InChIKeyMVILJEZNDWHUHO-UHFFFAOYSA-M
MW815.56 g/mol
LogP8.87
Rot. Bonds10

About N-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide

N-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide (PubChem CID 159531718) has the molecular formula C40H39Br2F4N2O2- and a molecular weight of 815.56 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide
PubChem CID159531718
Molecular FormulaC40H39Br2F4N2O2-
Molecular Weight815.56 g/mol
Exact Mass813.13
IUPAC NameN-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide
SMILESC#CCCCC.CCCCC#Cc1ccccc1NC(=O)c1ccccc1C(F)F.O=C(Nc1ccccc1Br)c1ccccc1C(F)F.[Br-]
InChIInChI=1S/C20H19F2NO.C14H10BrF2NO.C6H10.BrH/c1-2-3-4-5-10-15-11-6-9-14-18(15)23-20(24)17-13-8-7-12-16(17)19(21)22;15-11-7-3-4-8-12(11)18-14(19)10-6-2-1-5-9(10)13(16)17;1-3-5-6-4-2;/h6-9,11-14,19H,2-4H2,1H3,(H,23,24);1-8,13H,(H,18,19);1H,4-6H2,2H3;1H/p-1
InChIKeyMVILJEZNDWHUHO-UHFFFAOYSA-M
XLogP8.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.56
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(2-hex-1-ynylphenyl)benzamide
CID 102450592
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2-(difluoromethyl)-N-(2-prop-1-en-2-ylphenyl)benzamide;propane
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N-[2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide
CID 60800316
2-hex-1-ynylbenzoyl chloride
CID 10727684
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CID 7337857
N-[2-(3-hydroxyprop-1-ynyl)phenyl]butanamide
CID 60800145
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-methoxybenzamide
CID 60802368
N-[2-(3-hydroxyprop-1-ynyl)phenyl]propanamide
CID 60800142
N-(2-bromophenyl)-1-methyl-2-oxopyridine-3-carboxamide
CID 110692929

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide?
The IUPAC name of N-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide (CID 159531718) is N-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide.
What is the SMILES notation for N-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide?
The canonical SMILES for N-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide is C#CCCCC.CCCCC#Cc1ccccc1NC(=O)c1ccccc1C(F)F.O=C(Nc1ccccc1Br)c1ccccc1C(F)F.[Br-].
What is the InChIKey of N-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide?
The InChIKey is MVILJEZNDWHUHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19F2NO.C14H10BrF2NO.C6H10.BrH/c1-2-3-4-5-10-15-11-6-9-14-18(15)23-20(24)17-13-8-7-12-16(17)19(21)22;15-11-7-3-4-8-12(11)18-14(19)10-6-2-1-5-9(10)13(16)17;1-3-5-6-4-2;/h6-9,11-14,19H,2-4H2,1H3,(H,23,24);1-8,13H,(H,18,19);1H,4-6H2,2H3;1H/p-1.
What are the key properties of N-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide?
N-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide has a molecular weight of 815.56 g/mol, XLogP of 8.87, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-(difluoromethyl)benzamide;2-(difluoromethyl)-N-(2-hex-1-ynylphenyl)benzamide;hex-1-yne;bromide is sourced from PubChem (CID 159531718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).