1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine

C12H16F3NO — CID 82711434

IUPAC1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCC(Cc1ccccc1)NOCC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-2-11(16-17-9-12(13,14)15)8-10-6-4-3-5-7-10/h3-7,11,16H,2,8-9H2,1H3
InChIKeyDOZWFIYEHKWWIZ-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.09
Rot. Bonds6

About 1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine

1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 82711434) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID82711434
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCC(Cc1ccccc1)NOCC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-2-11(16-17-9-12(13,14)15)8-10-6-4-3-5-7-10/h3-7,11,16H,2,8-9H2,1H3
InChIKeyDOZWFIYEHKWWIZ-UHFFFAOYSA-N
XLogP3.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-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

(2S)-1-phenyl-N-phenylmethoxybutan-2-amine
CID 124575121
N-methoxy-1-phenylbutan-2-amine
CID 82707148
1,2-diphenyl-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82712825
1-phenyl-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214527
[1-phenyl-3-(2,2,2-trifluoroethoxy)propan-2-yl]hydrazine
CID 103217246
5-phenyl-4-(1,1,1-trifluoropentan-3-ylcarbamoylamino)pentanoic acid
CID 122009996
[1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hydrazine
CID 105195282
N-(cyclobutylmethyl)-1-phenylbutan-2-amine
CID 79007195
N-(1-phenylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 79008757
1-thiophen-2-yl-N-(2,2,2-trifluoroethoxy)propan-1-amine
CID 82710634
N-(2,2-dimethoxyethyl)-1-phenylbutan-2-amine
CID 79007730
methyl N-[(2S)-1-phenylbutan-2-yl]carbamate
CID 118461048

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine (CID 82711434) is 1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine is CCC(Cc1ccccc1)NOCC(F)(F)F.
What is the InChIKey of 1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is DOZWFIYEHKWWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-2-11(16-17-9-12(13,14)15)8-10-6-4-3-5-7-10/h3-7,11,16H,2,8-9H2,1H3.
What are the key properties of 1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine?
1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 247.26 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 82711434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).