(1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine

C6H12F3NO — CID 177117874

IUPAC(1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine
SMILESCC(C)C[C@@H](N)OC(F)(F)F
InChIInChI=1S/C6H12F3NO/c1-4(2)3-5(10)11-6(7,8)9/h4-5H,3,10H2,1-2H3/t5-/m0/s1
InChIKeyQNBRZSDFSZQYJT-YFKPBYRVSA-N
MW171.16 g/mol
LogP1.85
Rot. Bonds3

About (1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine

(1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine (PubChem CID 177117874) has the molecular formula C6H12F3NO and a molecular weight of 171.16 g/mol. Its IUPAC name is (1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine
PubChem CID177117874
Molecular FormulaC6H12F3NO
Molecular Weight171.16 g/mol
Exact Mass171.09
IUPAC Name(1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine
SMILESCC(C)C[C@@H](N)OC(F)(F)F
InChIInChI=1S/C6H12F3NO/c1-4(2)3-5(10)11-6(7,8)9/h4-5H,3,10H2,1-2H3/t5-/m0/s1
InChIKeyQNBRZSDFSZQYJT-YFKPBYRVSA-N
XLogP1.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine?
The IUPAC name of (1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine (CID 177117874) is (1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine?
The canonical SMILES for (1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine is CC(C)C[C@@H](N)OC(F)(F)F.
What is the InChIKey of (1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine?
The InChIKey is QNBRZSDFSZQYJT-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12F3NO/c1-4(2)3-5(10)11-6(7,8)9/h4-5H,3,10H2,1-2H3/t5-/m0/s1.
What are the key properties of (1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine?
(1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine has a molecular weight of 171.16 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-(trifluoromethoxy)butan-1-amine is sourced from PubChem (CID 177117874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).