4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline

C14H15BrF3N — CID 106177582

IUPAC4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCCC1=CCCC1
InChIInChI=1S/C14H15BrF3N/c15-11-5-6-13(12(9-11)14(16,17)18)19-8-7-10-3-1-2-4-10/h3,5-6,9,19H,1-2,4,7-8H2
InChIKeyANMRXDMKTIAUCN-UHFFFAOYSA-N
MW334.18 g/mol
LogP5.38
Rot. Bonds4

About 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline

4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline (PubChem CID 106177582) has the molecular formula C14H15BrF3N and a molecular weight of 334.18 g/mol. Its IUPAC name is 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline
PubChem CID106177582
Molecular FormulaC14H15BrF3N
Molecular Weight334.18 g/mol
Exact Mass333.03
IUPAC Name4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCCC1=CCCC1
InChIInChI=1S/C14H15BrF3N/c15-11-5-6-13(12(9-11)14(16,17)18)19-8-7-10-3-1-2-4-10/h3,5-6,9,19H,1-2,4,7-8H2
InChIKeyANMRXDMKTIAUCN-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.18
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[2-(cyclopenten-1-yl)ethylamino]benzonitrile
CID 106173601
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
4-bromo-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)aniline
CID 65484392
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
4-bromo-N-[2-(3-fluorophenyl)ethyl]-2-(trifluoromethyl)aniline
CID 65483223
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline
CID 60792367
4-bromo-N-(2-pyridin-2-ylethyl)-2-(trifluoromethyl)aniline
CID 60864182
4-N-[2-(cyclohexen-1-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 107846020
5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
CID 106178585
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline
CID 112588802
2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 63509946

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline (CID 106177582) is 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)ccc1NCCC1=CCCC1.
What is the InChIKey of 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline?
The InChIKey is ANMRXDMKTIAUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N/c15-11-5-6-13(12(9-11)14(16,17)18)19-8-7-10-3-1-2-4-10/h3,5-6,9,19H,1-2,4,7-8H2.
What are the key properties of 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline has a molecular weight of 334.18 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 106177582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).