N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide

C13H17BrFNO — CID 80661580

IUPACN-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCBr)C(=O)c1cccc(F)c1
InChIInChI=1S/C13H17BrFNO/c1-10(2)16(8-4-7-14)13(17)11-5-3-6-12(15)9-11/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyGUASGXQULPNONH-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.46
Rot. Bonds5

About N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide

N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide (PubChem CID 80661580) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide
PubChem CID80661580
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC NameN-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCBr)C(=O)c1cccc(F)c1
InChIInChI=1S/C13H17BrFNO/c1-10(2)16(8-4-7-14)13(17)11-5-3-6-12(15)9-11/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyGUASGXQULPNONH-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.46
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-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide
CID 80662095
N-ethyl-3-fluoro-N-propan-2-ylbenzamide;methane
CID 142548394
N-(2-bromoethyl)-3-fluoro-N-methylbenzamide
CID 80659799
N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide
CID 80665985
N-[(3-aminophenyl)methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 43460200
3,5-difluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 54917139
N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 80662779
N-(3-bromopropyl)-2-fluoro-N-propan-2-yl-3-(trifluoromethyl)benzamide
CID 80656669
3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 42759842
N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide
CID 82879335
3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
CID 62821196
2-bromo-N-(3-bromopropyl)-3-methyl-N-propan-2-ylbenzamide
CID 107983921

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide (CID 80661580) is N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide is CC(C)N(CCCBr)C(=O)c1cccc(F)c1.
What is the InChIKey of N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide?
The InChIKey is GUASGXQULPNONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-10(2)16(8-4-7-14)13(17)11-5-3-6-12(15)9-11/h3,5-6,9-10H,4,7-8H2,1-2H3.
What are the key properties of N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide?
N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide has a molecular weight of 302.19 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 80661580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).