N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide

C16H13BrCl3NO3 — CID 1243183

IUPACN-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](Oc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H13BrCl3NO3/c1-23-12-6-2-10(3-7-12)14(22)21-15(16(18,19)20)24-13-8-4-11(17)5-9-13/h2-9,15H,1H3,(H,21,22)/t15-/m1/s1
InChIKeyCVQFXHWUHKIJDU-OAHLLOKOSA-N
MW453.55 g/mol
LogP4.96
Rot. Bonds5

About N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide

N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide (PubChem CID 1243183) has the molecular formula C16H13BrCl3NO3 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
PubChem CID1243183
Molecular FormulaC16H13BrCl3NO3
Molecular Weight453.55 g/mol
Exact Mass450.91
IUPAC NameN-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](Oc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H13BrCl3NO3/c1-23-12-6-2-10(3-7-12)14(22)21-15(16(18,19)20)24-13-8-4-11(17)5-9-13/h2-9,15H,1H3,(H,21,22)/t15-/m1/s1
InChIKeyCVQFXHWUHKIJDU-OAHLLOKOSA-N
XLogP4.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 3092433
4-methoxy-N-[(1S)-1,2,2,2-tetrachloroethyl]benzamide
CID 51602914
4-iodo-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]benzamide
CID 5238898
N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide
CID 45125850
[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate
CID 4168116
2-phenyl-N-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]acetamide
CID 1105213
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea
CID 1381271
N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
N-[(1R)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1203286
N-[1-(4-bromophenyl)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-2-chloroacetamide
CID 132604869
4-bromo-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 6062256

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide?
The IUPAC name of N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide (CID 1243183) is N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H](Oc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide?
The InChIKey is CVQFXHWUHKIJDU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13BrCl3NO3/c1-23-12-6-2-10(3-7-12)14(22)21-15(16(18,19)20)24-13-8-4-11(17)5-9-13/h2-9,15H,1H3,(H,21,22)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide?
N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide has a molecular weight of 453.55 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide is sourced from PubChem (CID 1243183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).