N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide

C10H12F3NO — CID 138466280

IUPACN-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide
SMILESCC1CC(CNC=O)=CC=C1C(F)(F)F
InChIInChI=1S/C10H12F3NO/c1-7-4-8(5-14-6-15)2-3-9(7)10(11,12)13/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyDVWOWJCOXFHIHO-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.19
Rot. Bonds3

About N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide

N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide (PubChem CID 138466280) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide
PubChem CID138466280
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC NameN-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide
SMILESCC1CC(CNC=O)=CC=C1C(F)(F)F
InChIInChI=1S/C10H12F3NO/c1-7-4-8(5-14-6-15)2-3-9(7)10(11,12)13/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyDVWOWJCOXFHIHO-UHFFFAOYSA-N
XLogP2.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide?
The IUPAC name of N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide (CID 138466280) is N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide.
What is the SMILES notation for N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide?
The canonical SMILES for N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide is CC1CC(CNC=O)=CC=C1C(F)(F)F.
What is the InChIKey of N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide?
The InChIKey is DVWOWJCOXFHIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-7-4-8(5-14-6-15)2-3-9(7)10(11,12)13/h2-3,6-7H,4-5H2,1H3,(H,14,15).
What are the key properties of N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide?
N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide has a molecular weight of 219.21 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]formamide is sourced from PubChem (CID 138466280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).