N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide

C14H16BrF2NO2 — CID 107491895

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(C1COc2ccccc2C1)N(CCBr)CC(F)F
InChIInChI=1S/C14H16BrF2NO2/c15-5-6-18(8-13(16)17)14(19)11-7-10-3-1-2-4-12(10)20-9-11/h1-4,11,13H,5-9H2
InChIKeySSPPTFSANFIZKN-UHFFFAOYSA-N
MW348.19 g/mol
LogP2.73
Rot. Bonds5

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 107491895) has the molecular formula C14H16BrF2NO2 and a molecular weight of 348.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID107491895
Molecular FormulaC14H16BrF2NO2
Molecular Weight348.19 g/mol
Exact Mass347.03
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(C1COc2ccccc2C1)N(CCBr)CC(F)F
InChIInChI=1S/C14H16BrF2NO2/c15-5-6-18(8-13(16)17)14(19)11-7-10-3-1-2-4-12(10)20-9-11/h1-4,11,13H,5-9H2
InChIKeySSPPTFSANFIZKN-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 107491458
N-benzyl-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041165
N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 81487197
N-(2-bromoethyl)-N-(2,2-difluoroethyl)cyclobutanecarboxamide
CID 107491582
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107493235
N-(2-aminoethyl)-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 120886137
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
(3R)-N-ethyl-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97279816
(3R)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97115858
2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid
CID 79265135
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 134040901

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 107491895) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide is O=C(C1COc2ccccc2C1)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is SSPPTFSANFIZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO2/c15-5-6-18(8-13(16)17)14(19)11-7-10-3-1-2-4-12(10)20-9-11/h1-4,11,13H,5-9H2.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 348.19 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 107491895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).