N-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine

C12H22F3NO — CID 103075043

IUPACN-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)COCCCC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-10(8-16-11(2,3)4)9-17-7-5-6-12(13,14)15/h16H,1,5-9H2,2-4H3
InChIKeyBCUROGNGUWQCLA-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.29
Rot. Bonds7

About N-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine

N-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine (PubChem CID 103075043) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is N-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine
PubChem CID103075043
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC NameN-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)COCCCC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-10(8-16-11(2,3)4)9-17-7-5-6-12(13,14)15/h16H,1,5-9H2,2-4H3
InChIKeyBCUROGNGUWQCLA-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.29
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-ethyl-2-(2,2,2-trifluoroethoxymethyl)prop-2-en-1-amine
CID 103074342
N-[2-(2,2,2-trifluoroethoxymethyl)prop-2-enyl]cyclopropanamine
CID 103074343
N-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)prop-2-en-1-amine
CID 103074344
N-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)prop-2-en-1-amine
CID 103074345
N-propyl-2-(2,2,2-trifluoroethoxymethyl)prop-2-en-1-amine
CID 103074346
N-methyl-2-(2,2,2-trifluoroethoxymethyl)prop-2-en-1-amine
CID 103074348
N-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)prop-2-en-1-amine
CID 103074495
N-[2-(2,2,3,3-tetrafluoropropoxymethyl)prop-2-enyl]cyclopropanamine
CID 103074496
N-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)prop-2-en-1-amine
CID 103074497
N-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)prop-2-en-1-amine
CID 103074498
N-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)prop-2-en-1-amine
CID 103074499
N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)prop-2-en-1-amine
CID 103074501

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine (CID 103075043) is N-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine is C=C(CNC(C)(C)C)COCCCC(F)(F)F.
What is the InChIKey of N-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine?
The InChIKey is BCUROGNGUWQCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-10(8-16-11(2,3)4)9-17-7-5-6-12(13,14)15/h16H,1,5-9H2,2-4H3.
What are the key properties of N-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine?
N-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine has a molecular weight of 253.31 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4,4,4-trifluorobutoxymethyl)prop-2-en-1-amine is sourced from PubChem (CID 103075043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).