N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine

C13H13ClF3NO — CID 105048576

IUPACN-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine
SMILESCCCNC(c1cc2cccc(Cl)c2o1)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO/c1-2-6-18-12(13(15,16)17)10-7-8-4-3-5-9(14)11(8)19-10/h3-5,7,12,18H,2,6H2,1H3
InChIKeyNRYBJVRPADNLCZ-UHFFFAOYSA-N
MW291.70 g/mol
LogP4.69
Rot. Bonds4

About N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine

N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine (PubChem CID 105048576) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine
PubChem CID105048576
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC NameN-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine
SMILESCCCNC(c1cc2cccc(Cl)c2o1)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO/c1-2-6-18-12(13(15,16)17)10-7-8-4-3-5-9(14)11(8)19-10/h3-5,7,12,18H,2,6H2,1H3
InChIKeyNRYBJVRPADNLCZ-UHFFFAOYSA-N
XLogP4.69
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-chloro-1-benzofuran-2-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 114728053
1-(7-chloro-1-benzofuran-2-yl)-2-ethyl-N-propylbutan-1-amine
CID 105048645
N-[1-(7-chloro-1-benzofuran-2-yl)-2-methylsulfanylethyl]propan-1-amine
CID 114728426
1-(7-chloro-1-benzofuran-2-yl)-2-ethoxy-N-propylbutan-1-amine
CID 114731108
N-[1-(7-chloro-1-benzofuran-2-yl)-2-thiophen-2-ylethyl]propan-1-amine
CID 114728334
N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105186994
N-[(7-chloro-1-benzofuran-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107977704
N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 114729059
N-[(7-chloro-1-benzofuran-2-yl)-(oxolan-2-yl)methyl]propan-1-amine
CID 114729105
1-(7-chloro-1-benzofuran-2-yl)-N-methylbutan-1-amine
CID 65440764
1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 105048673
2-ethoxy-2-methyl-1-(7-methyl-1-benzofuran-2-yl)-N-propylpropan-1-amine
CID 114731309

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine?
The IUPAC name of N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine (CID 105048576) is N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine.
What is the SMILES notation for N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine?
The canonical SMILES for N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine is CCCNC(c1cc2cccc(Cl)c2o1)C(F)(F)F.
What is the InChIKey of N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine?
The InChIKey is NRYBJVRPADNLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c1-2-6-18-12(13(15,16)17)10-7-8-4-3-5-9(14)11(8)19-10/h3-5,7,12,18H,2,6H2,1H3.
What are the key properties of N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine?
N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine has a molecular weight of 291.70 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine is sourced from PubChem (CID 105048576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).