2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine

C9H15BrF3NO — CID 64756946

IUPAC2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCN(CC1CCCO1)CC(Br)C(F)(F)F
InChIInChI=1S/C9H15BrF3NO/c1-14(5-7-3-2-4-15-7)6-8(10)9(11,12)13/h7-8H,2-6H2,1H3
InChIKeyPCGDBVQULLKRPI-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.42
Rot. Bonds4

About 2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine

2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine (PubChem CID 64756946) has the molecular formula C9H15BrF3NO and a molecular weight of 290.12 g/mol. Its IUPAC name is 2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine
PubChem CID64756946
Molecular FormulaC9H15BrF3NO
Molecular Weight290.12 g/mol
Exact Mass289.03
IUPAC Name2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCN(CC1CCCO1)CC(Br)C(F)(F)F
InChIInChI=1S/C9H15BrF3NO/c1-14(5-7-3-2-4-15-7)6-8(10)9(11,12)13/h7-8H,2-6H2,1H3
InChIKeyPCGDBVQULLKRPI-UHFFFAOYSA-N
XLogP2.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 140159611
CID 140159611
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CID 10702491
CID 10702491
CID 10702492
CID 10702492
CID 10845072
CID 10845072
CID 64758357
CID 64758357
CID 66369971
CID 66369971
CID 71648851
CID 71648851
CID 82748380
CID 82748380
CID 97168600
CID 97168600
CID 97168601
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CID 107487371
CID 107487371

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine?
The IUPAC name of 2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine (CID 64756946) is 2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine?
The canonical SMILES for 2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine is CN(CC1CCCO1)CC(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine?
The InChIKey is PCGDBVQULLKRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NO/c1-14(5-7-3-2-4-15-7)6-8(10)9(11,12)13/h7-8H,2-6H2,1H3.
What are the key properties of 2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine?
2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine has a molecular weight of 290.12 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3,3-trifluoro-N-methyl-N-(oxolan-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 64756946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).