N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine

C12H14F5NO2 — CID 63226297

IUPACN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine
SMILESCOc1ccc(CNCCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C12H14F5NO2/c1-19-9-3-2-8(6-10(9)20-11(13)14)7-18-5-4-12(15,16)17/h2-3,6,11,18H,4-5,7H2,1H3
InChIKeyYYPOZYDXZCSFDO-UHFFFAOYSA-N
MW299.24 g/mol
LogP3.34
Rot. Bonds7

About N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 63226297) has the molecular formula C12H14F5NO2 and a molecular weight of 299.24 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID63226297
Molecular FormulaC12H14F5NO2
Molecular Weight299.24 g/mol
Exact Mass299.09
IUPAC NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine
SMILESCOc1ccc(CNCCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C12H14F5NO2/c1-19-9-3-2-8(6-10(9)20-11(13)14)7-18-5-4-12(15,16)17/h2-3,6,11,18H,4-5,7H2,1H3
InChIKeyYYPOZYDXZCSFDO-UHFFFAOYSA-N
XLogP3.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-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

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]hexan-1-amine
CID 28512615
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 29044259
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide
CID 102674801
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-ethylbutan-1-amine
CID 115581156
4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 79037389
3-[[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]methyl]pentan-3-ol
CID 62058897
N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(difluoromethoxy)-4-methoxyphenyl]methanamine
CID 78870383
2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine
CID 103854381
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylpentan-3-amine
CID 65039727
1-[3-(difluoromethoxy)-4-methoxyphenyl]-N-(thiophen-3-ylmethyl)methanamine
CID 60760352
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-methylcyclopropan-1-amine
CID 115635166
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474294

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine (CID 63226297) is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine is COc1ccc(CNCCC(F)(F)F)cc1OC(F)F.
What is the InChIKey of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is YYPOZYDXZCSFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NO2/c1-19-9-3-2-8(6-10(9)20-11(13)14)7-18-5-4-12(15,16)17/h2-3,6,11,18H,4-5,7H2,1H3.
What are the key properties of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine?
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 299.24 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 63226297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).