N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide

C10H17BrF3NO — CID 114315279

IUPACN-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide
SMILESCCC(CC)(CBr)NC(=O)CCC(F)(F)F
InChIInChI=1S/C10H17BrF3NO/c1-3-9(4-2,7-11)15-8(16)5-6-10(12,13)14/h3-7H2,1-2H3,(H,15,16)
InChIKeyHOHBUGDGCHHLKZ-UHFFFAOYSA-N
MW304.15 g/mol
LogP3.40
Rot. Bonds6

About N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide

N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide (PubChem CID 114315279) has the molecular formula C10H17BrF3NO and a molecular weight of 304.15 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide
PubChem CID114315279
Molecular FormulaC10H17BrF3NO
Molecular Weight304.15 g/mol
Exact Mass303.04
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide
SMILESCCC(CC)(CBr)NC(=O)CCC(F)(F)F
InChIInChI=1S/C10H17BrF3NO/c1-3-9(4-2,7-11)15-8(16)5-6-10(12,13)14/h3-7H2,1-2H3,(H,15,16)
InChIKeyHOHBUGDGCHHLKZ-UHFFFAOYSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dibromo-2-methylpropan-2-yl)-4,4,4-trifluorobutanamide
CID 81968074
N-(1-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311042
N-[3-(bromomethyl)pentan-3-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311045
N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311083
N-(1-bromo-3-methylpentan-3-yl)-3,3,3-trifluoropropanamide
CID 106168791
N-(1-bromo-3-methylpentan-3-yl)-4,4,4-trifluorobutanamide
CID 106169663
N-(1-bromo-3-methylpentan-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 106169720
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide
CID 107868085
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide
CID 107868108
N-(1-bromo-2-methylpropan-2-yl)-4,4,4-trifluorobutanamide
CID 114308071
N-(1-bromo-2-methylpropan-2-yl)-3,3,3-trifluoropropanamide
CID 114308130
N-[1-(bromomethyl)cyclopentyl]-4,4,4-trifluorobutanamide
CID 114311449

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide (CID 114315279) is N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide is CCC(CC)(CBr)NC(=O)CCC(F)(F)F.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide?
The InChIKey is HOHBUGDGCHHLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrF3NO/c1-3-9(4-2,7-11)15-8(16)5-6-10(12,13)14/h3-7H2,1-2H3,(H,15,16).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide?
N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide has a molecular weight of 304.15 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 114315279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).