N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide

C13H16F3NO — CID 123980269

IUPACN-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide
SMILESCC1C=C(CCCNC=O)C=C=C(C(F)(F)F)C1
InChIInChI=1S/C13H16F3NO/c1-10-7-11(3-2-6-17-9-18)4-5-12(8-10)13(14,15)16/h4,7,9-10H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyJFYQIHOCMBCKNY-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.12
Rot. Bonds5

About N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide

N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide (PubChem CID 123980269) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide.

Molecular Properties

Compound NameN-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide
PubChem CID123980269
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC NameN-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide
SMILESCC1C=C(CCCNC=O)C=C=C(C(F)(F)F)C1
InChIInChI=1S/C13H16F3NO/c1-10-7-11(3-2-6-17-9-18)4-5-12(8-10)13(14,15)16/h4,7,9-10H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyJFYQIHOCMBCKNY-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide
CID 138466280
N-[2-[5-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide
CID 141898540
ethane;N-[(4Z,6E)-8,8,8-trifluoro-3-methylideneocta-4,6-dienyl]formamide
CID 144442015
N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide
CID 145433323
N-[2-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethyl]formamide
CID 144442031
N-[[5-(1,1-difluoroethyl)-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]formamide
CID 162602089
N-[1-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-yl]formamide
CID 166490284
N-(3,7-dimethyloct-6-enyl)formamide
CID 86076600
N-[2-(3,6-dimethylcyclohexa-1,3-dien-1-yl)ethyl]formamide
CID 169838489
N-[2-(3,4-dimethylcyclohepta-1,3-dien-1-yl)propyl]formamide
CID 142586757
N-[(5E,7Z,9E)-4,10-dimethyldodeca-5,7,9,11-tetraenyl]formamide
CID 143367135
N-[(4-methylcyclohepta-2,4-dien-1-yl)methyl]formamide
CID 143483748

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide?
The IUPAC name of N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide (CID 123980269) is N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide.
What is the SMILES notation for N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide?
The canonical SMILES for N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide is CC1C=C(CCCNC=O)C=C=C(C(F)(F)F)C1.
What is the InChIKey of N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide?
The InChIKey is JFYQIHOCMBCKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-10-7-11(3-2-6-17-9-18)4-5-12(8-10)13(14,15)16/h4,7,9-10H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide?
N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide has a molecular weight of 259.27 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide is sourced from PubChem (CID 123980269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).