N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

C21H22F3NO — CID 68813678

IUPACN-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCc1oc2ccccc2c1C(C)NCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NO/c1-14(20-15(2)26-19-11-4-3-10-18(19)20)25-12-6-8-16-7-5-9-17(13-16)21(22,23)24/h3-5,7,9-11,13-14,25H,6,8,12H2,1-2H3
InChIKeyPENCNCUUHIKKRI-UHFFFAOYSA-N
MW361.41 g/mol
LogP6.04
Rot. Bonds6

About N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 68813678) has the molecular formula C21H22F3NO and a molecular weight of 361.41 g/mol. Its IUPAC name is N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID68813678
Molecular FormulaC21H22F3NO
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC NameN-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCc1oc2ccccc2c1C(C)NCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NO/c1-14(20-15(2)26-19-11-4-3-10-18(19)20)25-12-6-8-16-7-5-9-17(13-16)21(22,23)24/h3-5,7,9-11,13-14,25H,6,8,12H2,1-2H3
InChIKeyPENCNCUUHIKKRI-UHFFFAOYSA-N
XLogP6.04
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.41
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 75180909
[3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol
CID 68817730
3-methyl-2-[1-(3-phenylpropylamino)ethyl]benzenethiol;hydrochloride
CID 140973332
(2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid
CID 122124293
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
N-[1-(2,6-difluorophenyl)ethyl]-3-phenylpropan-1-amine
CID 43101828
N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine
CID 46241260
2-[3-(trifluoromethyl)phenyl]-N-(trimethylsilylmethyl)ethanamine
CID 67402200
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-phenylpropan-1-amine
CID 43121361
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 55134831
N-propyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 60996965

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 68813678) is N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is Cc1oc2ccccc2c1C(C)NCCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is PENCNCUUHIKKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO/c1-14(20-15(2)26-19-11-4-3-10-18(19)20)25-12-6-8-16-7-5-9-17(13-16)21(22,23)24/h3-5,7,9-11,13-14,25H,6,8,12H2,1-2H3.
What are the key properties of N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 361.41 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 68813678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).