N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide

C12H14F3NO3 — CID 162579355

IUPACN-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide
SMILESCOc1cc(CCNC=O)c(C(F)(F)F)cc1OC
InChIInChI=1S/C12H14F3NO3/c1-18-10-5-8(3-4-16-7-17)9(12(13,14)15)6-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyIYAPCONQGYJXAH-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.01
Rot. Bonds6

About N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide

N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide (PubChem CID 162579355) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide
PubChem CID162579355
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC NameN-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide
SMILESCOc1cc(CCNC=O)c(C(F)(F)F)cc1OC
InChIInChI=1S/C12H14F3NO3/c1-18-10-5-8(3-4-16-7-17)9(12(13,14)15)6-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyIYAPCONQGYJXAH-UHFFFAOYSA-N
XLogP2.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[4,5-dimethoxy-2-(pyridin-4-ylmethyl)phenyl]ethyl]formamide
CID 155395768
O-[[4,5-dimethoxy-2-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117380356
[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methanol
CID 84695385
2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171024772
2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]-N-(naphthalen-1-ylmethyl)ethanamine
CID 166130267
3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal
CID 134621964
N-ethyl-2-(2-ethyl-4,5-dimethoxyphenyl)ethanamine
CID 143866494
N-[2-(4-bromo-3-methoxyphenyl)ethyl]formamide
CID 87434130
3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal
CID 117442086
N-[[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]hydroxylamine
CID 117369713
5-fluoro-4-methoxy-2-(trifluoromethyl)benzaldehyde
CID 131331528
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide?
The IUPAC name of N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide (CID 162579355) is N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide.
What is the SMILES notation for N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide?
The canonical SMILES for N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide is COc1cc(CCNC=O)c(C(F)(F)F)cc1OC.
What is the InChIKey of N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide?
The InChIKey is IYAPCONQGYJXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-18-10-5-8(3-4-16-7-17)9(12(13,14)15)6-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide?
N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide has a molecular weight of 277.24 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]ethyl]formamide is sourced from PubChem (CID 162579355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).