N-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine

C9H17F2NO — CID 106547431

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCCOCC(F)F
InChIInChI=1S/C9H17F2NO/c1-8(2)3-4-12-5-6-13-7-9(10)11/h3,9,12H,4-7H2,1-2H3
InChIKeyKHFYTIAZUZKKTO-UHFFFAOYSA-N
MW193.24 g/mol
LogP1.82
Rot. Bonds7

About N-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine

N-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine (PubChem CID 106547431) has the molecular formula C9H17F2NO and a molecular weight of 193.24 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine
PubChem CID106547431
Molecular FormulaC9H17F2NO
Molecular Weight193.24 g/mol
Exact Mass193.13
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCCOCC(F)F
InChIInChI=1S/C9H17F2NO/c1-8(2)3-4-12-5-6-13-7-9(10)11/h3,9,12H,4-7H2,1-2H3
InChIKeyKHFYTIAZUZKKTO-UHFFFAOYSA-N
XLogP1.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine
CID 61492468
N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]prop-2-en-1-amine
CID 62599030
2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine
CID 63828236
2-methylidene-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
CID 66045709
N-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]prop-2-en-1-amine
CID 66276422
N-prop-2-enyl-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-amine
CID 66276840
5,5,5-trifluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine
CID 79607147
(Z)-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine
CID 80605900
N-[2-(2,2-difluoroethoxy)ethyl]prop-2-en-1-amine
CID 82008838
N-[2-(4,4,4-trifluorobutoxy)ethyl]prop-2-en-1-amine
CID 82791521
N-[2-(3,3,3-trifluoropropoxy)ethyl]prop-2-en-1-amine
CID 82957687
N-prop-2-enyl-2-(3,3,3-trifluoropropoxy)propan-1-amine
CID 82958426

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine (CID 106547431) is N-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine is CC(C)=CCNCCOCC(F)F.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine?
The InChIKey is KHFYTIAZUZKKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO/c1-8(2)3-4-12-5-6-13-7-9(10)11/h3,9,12H,4-7H2,1-2H3.
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine?
N-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine has a molecular weight of 193.24 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 106547431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).