N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide

C14H18BrF2NO — CID 80662378

IUPACN-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CCCBr)C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H18BrF2NO/c1-10(2)18(7-3-6-15)14(19)9-11-4-5-12(16)13(17)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyHECWTMROZDJNLW-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.53
Rot. Bonds6

About N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide

N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide (PubChem CID 80662378) has the molecular formula C14H18BrF2NO and a molecular weight of 334.20 g/mol. Its IUPAC name is N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide
PubChem CID80662378
Molecular FormulaC14H18BrF2NO
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC NameN-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CCCBr)C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H18BrF2NO/c1-10(2)18(7-3-6-15)14(19)9-11-4-5-12(16)13(17)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyHECWTMROZDJNLW-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.53
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

2-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 61039056
N-(2-bromoethyl)-2-(2,6-difluorophenyl)-N-propan-2-ylacetamide
CID 80666603
N-(3-bromopropyl)-2-(2,5-dimethylphenyl)-N-propan-2-ylacetamide
CID 80662195
2-(3-fluorophenyl)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 54917289
N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide
CID 80665985
N-(3-chloropropyl)-2-(3,4-dimethylphenyl)-N-propan-2-ylacetamide
CID 63390601
N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide
CID 80661580
N-(3-aminopropyl)-2-(3,4-dimethoxyphenyl)-N-propan-2-ylacetamide
CID 43136651
N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide
CID 104555783
N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide
CID 114316159
N-(3-bromopropyl)-5-methyl-N-propan-2-ylfuran-2-carboxamide
CID 80662286
N-(3-hydroxypropyl)-N-propan-2-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 61038549

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide?
The IUPAC name of N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide (CID 80662378) is N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide.
What is the SMILES notation for N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide?
The canonical SMILES for N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide is CC(C)N(CCCBr)C(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide?
The InChIKey is HECWTMROZDJNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO/c1-10(2)18(7-3-6-15)14(19)9-11-4-5-12(16)13(17)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide?
N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide has a molecular weight of 334.20 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 80662378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).