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

C10H9F6NO — CID 142892422

IUPACN-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide
SMILESO=CNCC1=CC(C(F)(F)F)C(C(F)(F)F)C=C1
InChIInChI=1S/C10H9F6NO/c11-9(12,13)7-2-1-6(4-17-5-18)3-8(7)10(14,15)16/h1-3,5,7-8H,4H2,(H,17,18)
InChIKeyKZHYMTDCEJFUBC-UHFFFAOYSA-N
MW273.18 g/mol
LogP2.59
Rot. Bonds3

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

N-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide (PubChem CID 142892422) has the molecular formula C10H9F6NO and a molecular weight of 273.18 g/mol. Its IUPAC name is N-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide
PubChem CID142892422
Molecular FormulaC10H9F6NO
Molecular Weight273.18 g/mol
Exact Mass273.06
IUPAC NameN-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide
SMILESO=CNCC1=CC(C(F)(F)F)C(C(F)(F)F)C=C1
InChIInChI=1S/C10H9F6NO/c11-9(12,13)7-2-1-6(4-17-5-18)3-8(7)10(14,15)16/h1-3,5,7-8H,4H2,(H,17,18)
InChIKeyKZHYMTDCEJFUBC-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]formamide
CID 117997701
N-[(2E,3Z)-2-butylidene-5-(trifluoromethyl)hexa-3,5-dienyl]formamide
CID 170060818
N-[[4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-yl]methyl]formamide
CID 142217537
N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,4,6-tetraen-1-yl]methyl]formamide
CID 142892441
N-[(E)-5,5,5-trifluoro-4-methyl-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enyl]formamide
CID 143094181
N-[[6-(difluoromethyl)-5-fluorocyclohepta-1,4,6-trien-1-yl]methyl]formamide
CID 143683177
N-(1-cyclohexa-1,5-dien-1-yl-2,2,2-trifluoroethyl)formamide
CID 144054587
N-[(2E,3E)-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienyl]formamide
CID 144312855
N-[(4Z,6E)-8,8,8-trifluoro-3-methylideneocta-4,6-dienyl]formamide
CID 144442016
N-[(2,4-difluorocyclohexa-1,5-dien-1-yl)methyl]formamide
CID 144877254
N-[(2Z,3Z,5E)-2-butan-2-ylidene-5-(1,1-difluoroethyl)hepta-3,5-dienyl]formamide
CID 144992908
N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]formamide
CID 153550782

Frequently Asked Questions

What is the IUPAC name of N-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide?
The IUPAC name of N-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide (CID 142892422) is N-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide.
What is the SMILES notation for N-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide?
The canonical SMILES for N-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide is O=CNCC1=CC(C(F)(F)F)C(C(F)(F)F)C=C1.
What is the InChIKey of N-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide?
The InChIKey is KZHYMTDCEJFUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6NO/c11-9(12,13)7-2-1-6(4-17-5-18)3-8(7)10(14,15)16/h1-3,5,7-8H,4H2,(H,17,18).
What are the key properties of N-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide?
N-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide has a molecular weight of 273.18 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]formamide is sourced from PubChem (CID 142892422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).