N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide

C10H12F3NO — CID 145433323

IUPACN-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide
SMILESO=CNCCC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H12F3NO/c11-10(12,13)9-3-1-8(2-4-9)5-6-14-7-15/h1,3,7H,2,4-6H2,(H,14,15)
InChIKeyMWLQOJYBUMQZPY-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.33
Rot. Bonds4

About N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide

N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide (PubChem CID 145433323) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide
PubChem CID145433323
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC NameN-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide
SMILESO=CNCCC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H12F3NO/c11-10(12,13)9-3-1-8(2-4-9)5-6-14-7-15/h1,3,7H,2,4-6H2,(H,14,15)
InChIKeyMWLQOJYBUMQZPY-UHFFFAOYSA-N
XLogP2.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.33
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-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethyl]formamide
CID 57109470
N-[3-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]formamide
CID 89215069
N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]formamide
CID 117997713
N-[3-[3-methyl-5-(trifluoromethyl)cyclohepta-1,5,6-trien-1-yl]propyl]formamide
CID 123980269
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-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]formamide
CID 156168339
N-[2-(cyclohexen-1-yl)ethyl]-2,2,2-trifluoroacetamide
CID 3323061
N-[2-(cyclohexen-1-yl)ethyl]-2,2-difluoroacetamide
CID 103602571
N-[(4Z,6E)-8,8,8-trifluoro-3-methylideneocta-4,6-dienyl]formamide
CID 144442016
N-[2-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethyl]formamide
CID 144442031

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide?
The IUPAC name of N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide (CID 145433323) is N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide.
What is the SMILES notation for N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide?
The canonical SMILES for N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide is O=CNCCC1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide?
The InChIKey is MWLQOJYBUMQZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO/c11-10(12,13)9-3-1-8(2-4-9)5-6-14-7-15/h1,3,7H,2,4-6H2,(H,14,15).
What are the key properties of N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide?
N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide has a molecular weight of 219.21 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]formamide is sourced from PubChem (CID 145433323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).