2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide

C13H17F3N2O — CID 43275185

IUPAC2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1OCCCCC
InChIInChI=1S/C13H17F3N2O/c1-2-3-4-7-19-11-6-5-9(13(14,15)16)8-10(11)12(17)18/h5-6,8H,2-4,7H2,1H3,(H3,17,18)
InChIKeyWQIXUGSLTLFEPB-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.56
Rot. Bonds6

About 2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide

2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43275185) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID43275185
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1OCCCCC
InChIInChI=1S/C13H17F3N2O/c1-2-3-4-7-19-11-6-5-9(13(14,15)16)8-10(11)12(17)18/h5-6,8H,2-4,7H2,1H3,(H3,17,18)
InChIKeyWQIXUGSLTLFEPB-UHFFFAOYSA-N
XLogP3.56
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-octoxybenzenecarboximidamide
CID 107930759
5-bromo-2-butoxybenzenecarboximidamide
CID 114893278
2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarboximidamide
CID 66323058
2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153698
2-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)benzenecarboximidamide
CID 43153728
[2-decoxy-5-(trifluoromethyl)phenyl]boronic acid
CID 150144384
2-(oxan-4-ylmethoxy)-5-(trifluoromethyl)benzenecarboximidamide
CID 62381527
2-(ethylamino)-5-(trifluoromethyl)benzenecarboximidamide
CID 62201411
2-(dipropylamino)-5-(trifluoromethyl)benzenecarboximidamide
CID 43153708
5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82956237
5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide
CID 21420428
2-butoxy-4-methoxybenzenecarboximidamide
CID 81302951

Frequently Asked Questions

What is the IUPAC name of 2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide (CID 43275185) is 2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(C(F)(F)F)ccc1OCCCCC.
What is the InChIKey of 2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is WQIXUGSLTLFEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-2-3-4-7-19-11-6-5-9(13(14,15)16)8-10(11)12(17)18/h5-6,8H,2-4,7H2,1H3,(H3,17,18).
What are the key properties of 2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide?
2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 274.29 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43275185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).