N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine

C16H25F2NO2 — CID 141357807

IUPACN-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine
SMILESCCCCOc1cccc(C(F)(F)CNCCCOC)c1
InChIInChI=1S/C16H25F2NO2/c1-3-4-11-21-15-8-5-7-14(12-15)16(17,18)13-19-9-6-10-20-2/h5,7-8,12,19H,3-4,6,9-11,13H2,1-2H3
InChIKeyRTKCNQFPEWJFID-UHFFFAOYSA-N
MW301.38 g/mol
LogP3.58
Rot. Bonds11

About N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine

N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine (PubChem CID 141357807) has the molecular formula C16H25F2NO2 and a molecular weight of 301.38 g/mol. Its IUPAC name is N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine
PubChem CID141357807
Molecular FormulaC16H25F2NO2
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC NameN-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine
SMILESCCCCOc1cccc(C(F)(F)CNCCCOC)c1
InChIInChI=1S/C16H25F2NO2/c1-3-4-11-21-15-8-5-7-14(12-15)16(17,18)13-19-9-6-10-20-2/h5,7-8,12,19H,3-4,6,9-11,13H2,1-2H3
InChIKeyRTKCNQFPEWJFID-UHFFFAOYSA-N
XLogP3.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoro-2-phenylethyl)-3-methoxypropan-1-amine
CID 116788817
3-(3-ethylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62599161
1-tert-butyl-3-(5-methoxypentoxy)benzene
CID 71001678
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176
N',N'-dimethyl-N-[3-[3-(trifluoromethyl)phenoxy]propyl]ethane-1,2-diamine
CID 2966014
N-[2-(3-chlorophenoxy)ethyl]-3-methoxypropan-1-amine
CID 60684435
1-butoxy-4-ethenylbenzene;1-ethenyl-4-heptoxybenzene;1-ethenyl-3-hexoxybenzene;1-ethenyl-4-(4-methoxybutoxy)benzene;1-ethenyl-4-nonoxybenzene;1-ethenyl-3-pentoxybenzene
CID 161207949
1-[3-[3-(trifluoromethyl)phenoxy]propylamino]propan-2-ol
CID 2977000
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine
CID 123725264
N-(2-methoxyethyl)-3-(3-methoxyphenoxy)propan-1-amine
CID 62573044
N,N-diethyl-3-[3-(2-methoxyethylamino)propoxy]aniline
CID 62582854
N'-(3-ethoxyphenyl)-N-(3-methoxypropyl)ethane-1,2-diamine
CID 54808343

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine (CID 141357807) is N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine is CCCCOc1cccc(C(F)(F)CNCCCOC)c1.
What is the InChIKey of N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine?
The InChIKey is RTKCNQFPEWJFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO2/c1-3-4-11-21-15-8-5-7-14(12-15)16(17,18)13-19-9-6-10-20-2/h5,7-8,12,19H,3-4,6,9-11,13H2,1-2H3.
What are the key properties of N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine?
N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine has a molecular weight of 301.38 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 141357807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).