N-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine

C7H13BrF3N — CID 107859586

IUPACN-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine
SMILESCC(CBr)NCCCC(F)(F)F
InChIInChI=1S/C7H13BrF3N/c1-6(5-8)12-4-2-3-7(9,10)11/h6,12H,2-5H2,1H3
InChIKeyPJHUIINQJIZPAQ-UHFFFAOYSA-N
MW248.09 g/mol
LogP2.70
Rot. Bonds5

About N-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine

N-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine (PubChem CID 107859586) has the molecular formula C7H13BrF3N and a molecular weight of 248.09 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine
PubChem CID107859586
Molecular FormulaC7H13BrF3N
Molecular Weight248.09 g/mol
Exact Mass247.02
IUPAC NameN-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine
SMILESCC(CBr)NCCCC(F)(F)F
InChIInChI=1S/C7H13BrF3N/c1-6(5-8)12-4-2-3-7(9,10)11/h6,12H,2-5H2,1H3
InChIKeyPJHUIINQJIZPAQ-UHFFFAOYSA-N
XLogP2.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-(4,4,4-trifluorobutyl)hexan-2-amine
CID 81343293
3-(4,4,4-trifluorobutylamino)butan-1-ol
CID 83177888
1-bromo-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 107859563
6,6,6-trifluoro-N-(3,3,3-trifluoropropyl)hexan-2-amine
CID 116534777
6,6,6-trifluoro-N-hexylhexan-2-amine
CID 116534124
N-(1-ethylsulfonylpropan-2-yl)-5,5,5-trifluoropentan-1-amine
CID 113350885
2-methyl-3-(4,4,4-trifluorobutylamino)butan-2-ol
CID 115516246
6,6,6-trifluoro-N-(3-methylsulfanylpropyl)hexan-2-amine
CID 116534805
2-(4,4,4-trifluorobutylamino)propanamide
CID 115513545
N-(3,3,3-trifluoropropyl)hexan-2-amine
CID 63226562
4,4,4-trifluoro-N-(1-piperidin-2-ylpropan-2-yl)butan-1-amine
CID 115516388
ethyl 2-(4,4,4-trifluorobutylamino)propanoate
CID 79040997

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine (CID 107859586) is N-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine is CC(CBr)NCCCC(F)(F)F.
What is the InChIKey of N-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is PJHUIINQJIZPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrF3N/c1-6(5-8)12-4-2-3-7(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of N-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine?
N-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 248.09 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 107859586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).