N-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide

C10H11F3INO — CID 118271932

IUPACN-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide
SMILESO=C(C1=CC=CCC1)N(I)CCC(F)(F)F
InChIInChI=1S/C10H11F3INO/c11-10(12,13)6-7-15(14)9(16)8-4-2-1-3-5-8/h1-2,4H,3,5-7H2
InChIKeyBMZOOWGYEDNWCX-UHFFFAOYSA-N
MW345.10 g/mol
LogP3.39
Rot. Bonds3

About N-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide

N-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 118271932) has the molecular formula C10H11F3INO and a molecular weight of 345.10 g/mol. Its IUPAC name is N-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID118271932
Molecular FormulaC10H11F3INO
Molecular Weight345.10 g/mol
Exact Mass344.98
IUPAC NameN-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide
SMILESO=C(C1=CC=CCC1)N(I)CCC(F)(F)F
InChIInChI=1S/C10H11F3INO/c11-10(12,13)6-7-15(14)9(16)8-4-2-1-3-5-8/h1-2,4H,3,5-7H2
InChIKeyBMZOOWGYEDNWCX-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.10
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one
CID 10774144
4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide
CID 123824367
(2E)-2-[(Z)-but-2-en-2-yl]-N-(3,3-difluoropentyl)-N,4-dimethylpenta-2,4-dienamide;ethane
CID 144144280
(Z)-1-(4,4-difluoropiperidin-1-yl)-2-methylidenepent-3-en-1-one
CID 166912471
(2E,4Z)-1-(4,4-difluoropiperidin-1-yl)-2-[(E)-pent-2-en-2-yl]hexa-2,4-dien-1-one
CID 170274373
3-Butan-2-yl-1-(2,2-difluoroethyl)pyridin-2-one
CID 178099166
3-Butan-2-yl-1-(2,2-difluoroethyl)-5-fluoropyridin-2-one
CID 178099450
1-Pentyl-5-(trifluoromethyl)pyridin-2-one
CID 84314040
(3Z)-1-methyl-3-(2,2,2-trifluoroethylidene)piperidin-2-one
CID 101992767
5-fluoro-N,6-dimethyl-N-(2-methylpropyl)cyclohepta-1,3,5-triene-1-carboxamide
CID 142265407
(2E)-2-but-2-en-2-yl-N-(3,3-difluoropentyl)-N,4-dimethylpenta-2,4-dienamide
CID 144144281
1,3-cyclohexadiene-1-carboxylic acid N,N-diethylamide
CID 19699028

Frequently Asked Questions

What is the IUPAC name of N-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide (CID 118271932) is N-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide is O=C(C1=CC=CCC1)N(I)CCC(F)(F)F.
What is the InChIKey of N-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is BMZOOWGYEDNWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3INO/c11-10(12,13)6-7-15(14)9(16)8-4-2-1-3-5-8/h1-2,4H,3,5-7H2.
What are the key properties of N-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide?
N-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 345.10 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-N-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 118271932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).