N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide

C19H17BrCl2FNO2 — CID 60524831

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
SMILESO=C(NCC1(c2cccc(Br)c2)CCOCC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H17BrCl2FNO2/c20-13-3-1-2-12(8-13)19(4-6-26-7-5-19)11-24-18(25)14-9-17(23)16(22)10-15(14)21/h1-3,8-10H,4-7,11H2,(H,24,25)
InChIKeyCEJHONUCOOWJFX-UHFFFAOYSA-N
MW461.16 g/mol
LogP5.37
Rot. Bonds4

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide (PubChem CID 60524831) has the molecular formula C19H17BrCl2FNO2 and a molecular weight of 461.16 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
PubChem CID60524831
Molecular FormulaC19H17BrCl2FNO2
Molecular Weight461.16 g/mol
Exact Mass458.98
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
SMILESO=C(NCC1(c2cccc(Br)c2)CCOCC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H17BrCl2FNO2/c20-13-3-1-2-12(8-13)19(4-6-26-7-5-19)11-24-18(25)14-9-17(23)16(22)10-15(14)21/h1-3,8-10H,4-7,11H2,(H,24,25)
InChIKeyCEJHONUCOOWJFX-UHFFFAOYSA-N
XLogP5.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.16
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-2-fluorobenzamide
CID 55865048
5-bromo-2-chloro-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]benzamide
CID 27449067
2,5-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 27448808
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide
CID 55862229
2,4-dichloro-5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 79039031
2,4-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1082222
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
5-bromo-2-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27448908
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-(carbamoylamino)benzamide
CID 60524682
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51120737
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide (CID 60524831) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide is O=C(NCC1(c2cccc(Br)c2)CCOCC1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide?
The InChIKey is CEJHONUCOOWJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl2FNO2/c20-13-3-1-2-12(8-13)19(4-6-26-7-5-19)11-24-18(25)14-9-17(23)16(22)10-15(14)21/h1-3,8-10H,4-7,11H2,(H,24,25).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide has a molecular weight of 461.16 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide is sourced from PubChem (CID 60524831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).