N-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide

C18H17BrF3NO — CID 163443525

IUPACN-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide
SMILESC=CCC(C(=O)Nc1ccc(Br)c(F)c1)C1(C)C=CC=C(F)[C@@H]1F
InChIInChI=1S/C18H17BrF3NO/c1-3-5-12(18(2)9-4-6-14(20)16(18)22)17(24)23-11-7-8-13(19)15(21)10-11/h3-4,6-10,12,16H,1,5H2,2H3,(H,23,24)/t12?,16-,18?/m0/s1
InChIKeyBAOOOYWSPQKVHR-IBFVRDEOSA-N
MW400.24 g/mol
LogP5.49
Rot. Bonds5

About N-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide

N-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide (PubChem CID 163443525) has the molecular formula C18H17BrF3NO and a molecular weight of 400.24 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide
PubChem CID163443525
Molecular FormulaC18H17BrF3NO
Molecular Weight400.24 g/mol
Exact Mass399.04
IUPAC NameN-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide
SMILESC=CCC(C(=O)Nc1ccc(Br)c(F)c1)C1(C)C=CC=C(F)[C@@H]1F
InChIInChI=1S/C18H17BrF3NO/c1-3-5-12(18(2)9-4-6-14(20)16(18)22)17(24)23-11-7-8-13(19)15(21)10-11/h3-4,6-10,12,16H,1,5H2,2H3,(H,23,24)/t12?,16-,18?/m0/s1
InChIKeyBAOOOYWSPQKVHR-IBFVRDEOSA-N
XLogP5.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.24
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide (CID 163443525) is N-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide is C=CCC(C(=O)Nc1ccc(Br)c(F)c1)C1(C)C=CC=C(F)[C@@H]1F.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide?
The InChIKey is BAOOOYWSPQKVHR-IBFVRDEOSA-N. The full InChI is InChI=1S/C18H17BrF3NO/c1-3-5-12(18(2)9-4-6-14(20)16(18)22)17(24)23-11-7-8-13(19)15(21)10-11/h3-4,6-10,12,16H,1,5H2,2H3,(H,23,24)/t12?,16-,18?/m0/s1.
What are the key properties of N-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide?
N-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide has a molecular weight of 400.24 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-fluorophenyl)-2-[(6R)-5,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl]pent-4-enamide is sourced from PubChem (CID 163443525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).