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

C9H10F3NO — CID 89215069

IUPACN-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide
SMILESCC1=C(C(F)(F)F)CCC(NC=O)=C1
InChIInChI=1S/C9H10F3NO/c1-6-4-7(13-5-14)2-3-8(6)9(10,11)12/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyYMQOXWOTKLDURC-UHFFFAOYSA-N
MW205.18 g/mol
LogP2.29
Rot. Bonds2

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

N-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide (PubChem CID 89215069) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is N-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide.

Molecular Properties

Compound NameN-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide
PubChem CID89215069
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC NameN-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide
SMILESCC1=C(C(F)(F)F)CCC(NC=O)=C1
InChIInChI=1S/C9H10F3NO/c1-6-4-7(13-5-14)2-3-8(6)9(10,11)12/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyYMQOXWOTKLDURC-UHFFFAOYSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 52.29
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-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide?
The IUPAC name of N-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide (CID 89215069) is N-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide.
What is the SMILES notation for N-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide?
The canonical SMILES for N-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide is CC1=C(C(F)(F)F)CCC(NC=O)=C1.
What is the InChIKey of N-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide?
The InChIKey is YMQOXWOTKLDURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-6-4-7(13-5-14)2-3-8(6)9(10,11)12/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of N-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide?
N-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide has a molecular weight of 205.18 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide is sourced from PubChem (CID 89215069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).