4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine

C13H16F5NO2 — CID 82711474

IUPAC4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCC(CCc1ccc(OC(F)F)cc1)NOCC(F)(F)F
InChIInChI=1S/C13H16F5NO2/c1-9(19-20-8-13(16,17)18)2-3-10-4-6-11(7-5-10)21-12(14)15/h4-7,9,12,19H,2-3,8H2,1H3
InChIKeyUMAGOLBWOOMNTF-UHFFFAOYSA-N
MW313.27 g/mol
LogP3.69
Rot. Bonds8

About 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine

4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 82711474) has the molecular formula C13H16F5NO2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID82711474
Molecular FormulaC13H16F5NO2
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Name4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCC(CCc1ccc(OC(F)F)cc1)NOCC(F)(F)F
InChIInChI=1S/C13H16F5NO2/c1-9(19-20-8-13(16,17)18)2-3-10-4-6-11(7-5-10)21-12(14)15/h4-7,9,12,19H,2-3,8H2,1H3
InChIKeyUMAGOLBWOOMNTF-UHFFFAOYSA-N
XLogP3.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine
CID 43185229
(2R)-2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]propan-1-ol
CID 114987010
N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine
CID 60889875
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
CID 43247467
N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine
CID 115896886
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine
CID 63999943
N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine
CID 106704557
4-[3-[[4-(difluoromethoxy)phenyl]methylamino]butyl]phenol
CID 119122210
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]cyclopent-3-en-1-amine
CID 115728460
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 94018114
4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid
CID 60782859
4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid
CID 122036120

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine (CID 82711474) is 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine is CC(CCc1ccc(OC(F)F)cc1)NOCC(F)(F)F.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is UMAGOLBWOOMNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NO2/c1-9(19-20-8-13(16,17)18)2-3-10-4-6-11(7-5-10)21-12(14)15/h4-7,9,12,19H,2-3,8H2,1H3.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine?
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 313.27 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 82711474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).