1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine

C12H14F3NO — CID 89070699

IUPAC1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine
SMILESC=C(N)c1ccc(C(C)(OC)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO/c1-8(16)9-4-6-10(7-5-9)11(2,17-3)12(13,14)15/h4-7H,1,16H2,2-3H3
InChIKeyNIICDAJWCALCPV-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.04
Rot. Bonds3

About 1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine

1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine (PubChem CID 89070699) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine.

Molecular Properties

Compound Name1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine
PubChem CID89070699
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine
SMILESC=C(N)c1ccc(C(C)(OC)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO/c1-8(16)9-4-6-10(7-5-9)11(2,17-3)12(13,14)15/h4-7H,1,16H2,2-3H3
InChIKeyNIICDAJWCALCPV-UHFFFAOYSA-N
XLogP3.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine?
The IUPAC name of 1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine (CID 89070699) is 1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine.
What is the SMILES notation for 1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine?
The canonical SMILES for 1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine is C=C(N)c1ccc(C(C)(OC)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine?
The InChIKey is NIICDAJWCALCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-8(16)9-4-6-10(7-5-9)11(2,17-3)12(13,14)15/h4-7H,1,16H2,2-3H3.
What are the key properties of 1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine?
1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine has a molecular weight of 245.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]ethenamine is sourced from PubChem (CID 89070699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).