N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine

C12H15F2NO — CID 43200528

IUPACN-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine
SMILESC=CCNC(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H15F2NO/c1-3-7-15-9(2)10-5-4-6-11(8-10)16-12(13)14/h3-6,8-9,12,15H,1,7H2,2H3
InChIKeyJZTMNFGDVNACDU-UHFFFAOYSA-N
MW227.25 g/mol
LogP3.12
Rot. Bonds6

About N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine

N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine (PubChem CID 43200528) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine
PubChem CID43200528
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine
SMILESC=CCNC(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H15F2NO/c1-3-7-15-9(2)10-5-4-6-11(8-10)16-12(13)14/h3-6,8-9,12,15H,1,7H2,2H3
InChIKeyJZTMNFGDVNACDU-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-en-2-amine
CID 115727882
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 55097413
1-[3-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590715
1-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43095815
1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine
CID 115814659
6-[1-[3-(difluoromethoxy)phenyl]ethylamino]hexan-1-ol
CID 103913178
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]-4-methylpentan-2-ol
CID 103779713
1-[3-(difluoromethoxy)phenyl]-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 115894084
3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine
CID 115704413
1-[3-(difluoromethoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]ethanamine
CID 112815867

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine?
The IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine (CID 43200528) is N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine is C=CCNC(C)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine?
The InChIKey is JZTMNFGDVNACDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-3-7-15-9(2)10-5-4-6-11(8-10)16-12(13)14/h3-6,8-9,12,15H,1,7H2,2H3.
What are the key properties of N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine?
N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine has a molecular weight of 227.25 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine is sourced from PubChem (CID 43200528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).