2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole

C17H10BrClF3NO — CID 173151644

IUPAC2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole
SMILESCc1c(F)c(F)cc(C=C(CBr)c2nc3cc(Cl)ccc3o2)c1F
InChIInChI=1S/C17H10BrClF3NO/c1-8-15(21)9(5-12(20)16(8)22)4-10(7-18)17-23-13-6-11(19)2-3-14(13)24-17/h2-6H,7H2,1H3
InChIKeyRUHBSAQZRVDQHZ-UHFFFAOYSA-N
MW416.62 g/mol
LogP6.14
Rot. Bonds3

About 2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole

2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole (PubChem CID 173151644) has the molecular formula C17H10BrClF3NO and a molecular weight of 416.62 g/mol. Its IUPAC name is 2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole
PubChem CID173151644
Molecular FormulaC17H10BrClF3NO
Molecular Weight416.62 g/mol
Exact Mass414.96
IUPAC Name2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole
SMILESCc1c(F)c(F)cc(C=C(CBr)c2nc3cc(Cl)ccc3o2)c1F
InChIInChI=1S/C17H10BrClF3NO/c1-8-15(21)9(5-12(20)16(8)22)4-10(7-18)17-23-13-6-11(19)2-3-14(13)24-17/h2-6H,7H2,1H3
InChIKeyRUHBSAQZRVDQHZ-UHFFFAOYSA-N
XLogP6.14
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.62
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
CID 131191319
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate
CID 119089889
potassium 5-chloro-1,3-benzoxazole-2-carboxylate
CID 156621025
5-chloro-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 827452
(Z)-1-(5-chloro-1,3-benzoxazol-2-yl)prop-1-en-2-ol
CID 135996985
1-(5-chloro-1,3-benzoxazol-2-yl)prop-1-en-2-ol
CID 136755171
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal
CID 131866147
ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate
CID 70456671
(E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid
CID 7504648
1-[(Z)-3-bromo-2-methylprop-1-enyl]-4-chloro-2-fluorobenzene
CID 114867400
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal
CID 98430662

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole?
The IUPAC name of 2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole (CID 173151644) is 2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole.
What is the SMILES notation for 2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole?
The canonical SMILES for 2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole is Cc1c(F)c(F)cc(C=C(CBr)c2nc3cc(Cl)ccc3o2)c1F.
What is the InChIKey of 2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole?
The InChIKey is RUHBSAQZRVDQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClF3NO/c1-8-15(21)9(5-12(20)16(8)22)4-10(7-18)17-23-13-6-11(19)2-3-14(13)24-17/h2-6H,7H2,1H3.
What are the key properties of 2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole?
2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole has a molecular weight of 416.62 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole is sourced from PubChem (CID 173151644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).