N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C15H18BrF2NO — CID 107491803

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESO=C(C1CCCc2ccccc21)N(CCBr)CC(F)F
InChIInChI=1S/C15H18BrF2NO/c16-8-9-19(10-14(17)18)15(20)13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,13-14H,3,5,7-10H2
InChIKeyADOFXVGHUOLSAO-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.60
Rot. Bonds5

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 107491803) has the molecular formula C15H18BrF2NO and a molecular weight of 346.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
PubChem CID107491803
Molecular FormulaC15H18BrF2NO
Molecular Weight346.22 g/mol
Exact Mass345.05
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESO=C(C1CCCc2ccccc21)N(CCBr)CC(F)F
InChIInChI=1S/C15H18BrF2NO/c16-8-9-19(10-14(17)18)15(20)13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,13-14H,3,5,7-10H2
InChIKeyADOFXVGHUOLSAO-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 102873281
N,N-bis(2-hydroxyethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 61233966
N-(5-bromopentyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 107206241
[4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 80678102
N-(2-aminoethyl)-N-pentan-3-yl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 63754765
N-(1-cyanoethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55090369
2-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-one
CID 71326492
N-(1-aminopropan-2-yl)-N-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide;hydrochloride
CID 119584567
1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 87137453
N-(2-amino-2-sulfanylideneethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 62719083
ethane;N-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 142124483
N-piperidin-4-yl-N-propyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide;hydrochloride
CID 119825779

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 107491803) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide is O=C(C1CCCc2ccccc21)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The InChIKey is ADOFXVGHUOLSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO/c16-8-9-19(10-14(17)18)15(20)13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,13-14H,3,5,7-10H2.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 346.22 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 107491803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).