N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine

C12H17F2NO — CID 115406974

IUPACN-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine
SMILESCc1cccc(OCCCNCC(F)F)c1
InChIInChI=1S/C12H17F2NO/c1-10-4-2-5-11(8-10)16-7-3-6-15-9-12(13)14/h2,4-5,8,12,15H,3,6-7,9H2,1H3
InChIKeyRQQALRUQVNAIKH-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.62
Rot. Bonds7

About N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine

N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine (PubChem CID 115406974) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine
PubChem CID115406974
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC NameN-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine
SMILESCc1cccc(OCCCNCC(F)F)c1
InChIInChI=1S/C12H17F2NO/c1-10-4-2-5-11(8-10)16-7-3-6-15-9-12(13)14/h2,4-5,8,12,15H,3,6-7,9H2,1H3
InChIKeyRQQALRUQVNAIKH-UHFFFAOYSA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoroethyl)-3-phenoxypropan-1-amine
CID 62380605
N-[3-(3-methylphenoxy)propyl]hexan-1-amine
CID 82097595
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
N-[2-(3-methylphenoxy)ethyl]heptan-1-amine
CID 54797484
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
N-butyl-6-(3-methylphenoxy)hexan-1-amine
CID 2249508
3-(2-methoxyethoxy)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine
CID 103605684
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
2-[2-(3-methylphenoxy)ethylamino]-1-thiophen-2-ylethanol
CID 55012484
2,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82096121
N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine
CID 82097799
N-[(2-methoxyphenyl)methyl]-3-(3-methylphenoxy)propan-1-amine
CID 82097699

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine?
The IUPAC name of N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine (CID 115406974) is N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine is Cc1cccc(OCCCNCC(F)F)c1.
What is the InChIKey of N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine?
The InChIKey is RQQALRUQVNAIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-10-4-2-5-11(8-10)16-7-3-6-15-9-12(13)14/h2,4-5,8,12,15H,3,6-7,9H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine?
N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine has a molecular weight of 229.27 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine is sourced from PubChem (CID 115406974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).