2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide

C12H13BrF2N2O — CID 139350236

IUPAC2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide
SMILESNNC(=O)CC1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C12H13BrF2N2O/c13-9-3-1-2-8(4-9)11(5-10(18)17-16)6-12(14,15)7-11/h1-4H,5-7,16H2,(H,17,18)
InChIKeyKYSDUQGWFQNGLP-UHFFFAOYSA-N
MW319.15 g/mol
LogP2.50
Rot. Bonds3

About 2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide

2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide (PubChem CID 139350236) has the molecular formula C12H13BrF2N2O and a molecular weight of 319.15 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide
PubChem CID139350236
Molecular FormulaC12H13BrF2N2O
Molecular Weight319.15 g/mol
Exact Mass318.02
IUPAC Name2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide
SMILESNNC(=O)CC1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C12H13BrF2N2O/c13-9-3-1-2-8(4-9)11(5-10(18)17-16)6-12(14,15)7-11/h1-4H,5-7,16H2,(H,17,18)
InChIKeyKYSDUQGWFQNGLP-UHFFFAOYSA-N
XLogP2.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-bromophenyl)oxetan-3-yl]acetohydrazide
CID 155597064
1-(3-bromophenyl)-3,3-difluorocyclobutane-1-carbohydrazide
CID 155749454
2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554
1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea
CID 139349820
O-[[1-(3-bromophenyl)cyclopentyl]methyl]hydroxylamine
CID 83693924
1-(3-bromophenyl)cyclohexane-1-carbohydrazide
CID 116844534
2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-phenylacetamide
CID 119325130
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-methoxyurea
CID 56805862
3-(aminomethyl)-3-(3-bromophenyl)cyclobutan-1-one
CID 64906897
1-(3-bromophenyl)-3,3-difluorocyclopentan-1-amine
CID 115051018
3-amino-N-[[1-(3-bromophenyl)cyclobutyl]methyl]benzamide
CID 119744824
ethyl 2-[1-(3-bromophenyl)-3-hydroxycyclobutyl]acetate
CID 139349540

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide?
The IUPAC name of 2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide (CID 139350236) is 2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide.
What is the SMILES notation for 2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide?
The canonical SMILES for 2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide is NNC(=O)CC1(c2cccc(Br)c2)CC(F)(F)C1.
What is the InChIKey of 2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide?
The InChIKey is KYSDUQGWFQNGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O/c13-9-3-1-2-8(4-9)11(5-10(18)17-16)6-12(14,15)7-11/h1-4H,5-7,16H2,(H,17,18).
What are the key properties of 2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide?
2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide has a molecular weight of 319.15 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide is sourced from PubChem (CID 139350236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).