1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol

C23H30F5NO — CID 143606106

IUPAC1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol
SMILESC=C(C)c1cc(F)ccc1C(C)N.CCCO.CCc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H14FN.C9H8F4.C3H8O/c1-7(2)11-6-9(12)4-5-10(11)8(3)13;1-2-6-4-3-5-7(8(6)10)9(11,12)13;1-2-3-4/h4-6,8H,1,13H2,2-3H3;3-5H,2H2,1H3;4H,2-3H2,1H3
InChIKeyOKNBZUGVZWJHIT-UHFFFAOYSA-N
MW431.49 g/mol
LogP6.67
Rot. Bonds4

About 1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol

1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol (PubChem CID 143606106) has the molecular formula C23H30F5NO and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol.

Molecular Properties

Compound Name1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol
PubChem CID143606106
Molecular FormulaC23H30F5NO
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Name1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol
SMILESC=C(C)c1cc(F)ccc1C(C)N.CCCO.CCc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H14FN.C9H8F4.C3H8O/c1-7(2)11-6-9(12)4-5-10(11)8(3)13;1-2-6-4-3-5-7(8(6)10)9(11,12)13;1-2-3-4/h4-6,8H,1,13H2,2-3H3;3-5H,2H2,1H3;4H,2-3H2,1H3
InChIKeyOKNBZUGVZWJHIT-UHFFFAOYSA-N
XLogP6.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol?
The IUPAC name of 1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol (CID 143606106) is 1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol.
What is the SMILES notation for 1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol?
The canonical SMILES for 1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol is C=C(C)c1cc(F)ccc1C(C)N.CCCO.CCc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol?
The InChIKey is OKNBZUGVZWJHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN.C9H8F4.C3H8O/c1-7(2)11-6-9(12)4-5-10(11)8(3)13;1-2-6-4-3-5-7(8(6)10)9(11,12)13;1-2-3-4/h4-6,8H,1,13H2,2-3H3;3-5H,2H2,1H3;4H,2-3H2,1H3.
What are the key properties of 1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol?
1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol has a molecular weight of 431.49 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol is sourced from PubChem (CID 143606106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).