N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide

C11H12BrF3N2O — CID 107336773

IUPACN'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide
SMILESCCC/C(N)=N\c1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H12BrF3N2O/c1-2-3-10(16)17-7-4-5-9(8(12)6-7)18-11(13,14)15/h4-6H,2-3H2,1H3,(H2,16,17)
InChIKeyDHFPNDWAQILSNC-UHFFFAOYSA-N
MW325.13 g/mol
LogP4.14
Rot. Bonds4

About N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide

N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide (PubChem CID 107336773) has the molecular formula C11H12BrF3N2O and a molecular weight of 325.13 g/mol. Its IUPAC name is N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide.

Molecular Properties

Compound NameN'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide
PubChem CID107336773
Molecular FormulaC11H12BrF3N2O
Molecular Weight325.13 g/mol
Exact Mass324.01
IUPAC NameN'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide
SMILESCCC/C(N)=N\c1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H12BrF3N2O/c1-2-3-10(16)17-7-4-5-9(8(12)6-7)18-11(13,14)15/h4-6H,2-3H2,1H3,(H2,16,17)
InChIKeyDHFPNDWAQILSNC-UHFFFAOYSA-N
XLogP4.14
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-bromo-4-(trifluoromethoxy)phenyl]cyclopentanecarboximidamide
CID 107336768
2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene
CID 107336580
2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one
CID 107336755
N'-(2,3-dihydro-1H-inden-5-yl)butanimidamide
CID 63179071
N'-[4-(difluoromethoxy)phenyl]butanimidamide
CID 63175701
N'-(4-bromo-3-methoxyphenyl)propanimidamide
CID 82859122
2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
CID 102714644
1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene
CID 155108386
4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714204
2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
CID 102714755
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-methylpentanamide
CID 107336495

Frequently Asked Questions

What is the IUPAC name of N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide?
The IUPAC name of N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide (CID 107336773) is N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide.
What is the SMILES notation for N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide?
The canonical SMILES for N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide is CCC/C(N)=N\c1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide?
The InChIKey is DHFPNDWAQILSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O/c1-2-3-10(16)17-7-4-5-9(8(12)6-7)18-11(13,14)15/h4-6H,2-3H2,1H3,(H2,16,17).
What are the key properties of N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide?
N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide has a molecular weight of 325.13 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide is sourced from PubChem (CID 107336773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).