1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine

C12H17F2NO — CID 87426896

IUPAC1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine
SMILESCc1cc(C(C)N)cc(C)c1OCC(F)F
InChIInChI=1S/C12H17F2NO/c1-7-4-10(9(3)15)5-8(2)12(7)16-6-11(13)14/h4-5,9,11H,6,15H2,1-3H3
InChIKeyTZZUDAVFVOTBQR-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.97
Rot. Bonds4

About 1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine

1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine (PubChem CID 87426896) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine
PubChem CID87426896
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine
SMILESCc1cc(C(C)N)cc(C)c1OCC(F)F
InChIInChI=1S/C12H17F2NO/c1-7-4-10(9(3)15)5-8(2)12(7)16-6-11(13)14/h4-5,9,11H,6,15H2,1-3H3
InChIKeyTZZUDAVFVOTBQR-UHFFFAOYSA-N
XLogP2.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine 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-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide
CID 65471348
N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 87426573
1-[3-(2,2-difluoroethoxy)phenyl]ethanamine;hydrochloride
CID 131801467
(2R)-1-[4-[[4-[(2R)-2-aminopropoxy]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]propan-2-amine
CID 10270525
1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]ethanamine
CID 50896740
(1S)-1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]ethanamine
CID 78932669
1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)ethanamine
CID 117402181
(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 54939528
3-(2,2-difluoroethoxy)-2,4-dimethylaniline
CID 62018691
1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine
CID 87688741
N-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]propan-2-amine
CID 151855851
(1S)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanamine
CID 89490025

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine?
The IUPAC name of 1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine (CID 87426896) is 1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine.
What is the SMILES notation for 1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine?
The canonical SMILES for 1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine is Cc1cc(C(C)N)cc(C)c1OCC(F)F.
What is the InChIKey of 1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine?
The InChIKey is TZZUDAVFVOTBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-7-4-10(9(3)15)5-8(2)12(7)16-6-11(13)14/h4-5,9,11H,6,15H2,1-3H3.
What are the key properties of 1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine?
1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine has a molecular weight of 229.27 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine is sourced from PubChem (CID 87426896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).