[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid

C9H6BrF2NO2 — CID 150582238

IUPAC[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid
SMILESO=C(O)N=C(c1cccc(Br)c1)C(F)F
InChIInChI=1S/C9H6BrF2NO2/c10-6-3-1-2-5(4-6)7(8(11)12)13-9(14)15/h1-4,8H,(H,14,15)
InChIKeyIOBTWUPAAQYLJE-UHFFFAOYSA-N
MW278.05 g/mol
LogP3.18
Rot. Bonds2

About [1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid

[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid (PubChem CID 150582238) has the molecular formula C9H6BrF2NO2 and a molecular weight of 278.05 g/mol. Its IUPAC name is [1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid.

Molecular Properties

Compound Name[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid
PubChem CID150582238
Molecular FormulaC9H6BrF2NO2
Molecular Weight278.05 g/mol
Exact Mass276.95
IUPAC Name[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid
SMILESO=C(O)N=C(c1cccc(Br)c1)C(F)F
InChIInChI=1S/C9H6BrF2NO2/c10-6-3-1-2-5(4-6)7(8(11)12)13-9(14)15/h1-4,8H,(H,14,15)
InChIKeyIOBTWUPAAQYLJE-UHFFFAOYSA-N
XLogP3.18
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.05
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate
CID 86650254
1-(3-bromophenyl)-2,2-difluoroethanone
CID 86650253
3-bromobenzoic acid;ethane
CID 143530590
4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413670
(2Z)-1-(3-bromophenyl)-2-hydroxyiminoethanone
CID 125475811
1-(3-bromophenyl)-2,2-dichloroethanone
CID 15937137
3-bromo-N-sulfanylidenebenzamide
CID 58039708
2-(3-bromophenoxy)-2-fluoroacetic acid
CID 79357675
N-benzoyl-3-bromobenzamide
CID 118577200
(3-bromophenyl)-(3-fluorophenyl)methanone
CID 19780750
2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one
CID 156774836
disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate
CID 175571089

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid?
The IUPAC name of [1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid (CID 150582238) is [1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid.
What is the SMILES notation for [1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid?
The canonical SMILES for [1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid is O=C(O)N=C(c1cccc(Br)c1)C(F)F.
What is the InChIKey of [1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid?
The InChIKey is IOBTWUPAAQYLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NO2/c10-6-3-1-2-5(4-6)7(8(11)12)13-9(14)15/h1-4,8H,(H,14,15).
What are the key properties of [1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid?
[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid has a molecular weight of 278.05 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-2,2-difluoroethylidene]carbamic acid is sourced from PubChem (CID 150582238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).